ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

31283194

Analogs

70513473
70513474
70513477
70513478
70513479

Draw Identity 99% 90% 80% 70%

Popular Name: Delmopinol Delmopinol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	4.5	-4.8	1	3	0	33	271.445	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	6.75	-33.32	2	3	1	34	272.453	10	↓ MOL2 SDF SMILES Flexibase

31283197

Analogs

70513473
70513474
70513477
70513478
70513479

Draw Identity 99% 90% 80% 70%

Popular Name: Delmopinol Delmopinol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	4.12	-4.86	1	3	0	33	271.445	10	↓ MOL2 SDF SMILES Flexibase

608235

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.84	5.66	-32.76	2	8	1	87	361.422	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	5.16	-92.9	7	8	2	122	438.507	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	5.67	-39.11	2	8	1	87	361.422	6	↓ MOL2 SDF SMILES Flexibase

41739029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Thiazovivin Thiazovivin

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	7.12	-10.35	2	6	0	80	311.37	5	↓ MOL2 SDF SMILES Flexibase

275474

Analogs

13122806

Draw Identity 99% 90% 80% 70%

Popular Name: VX-770 VX-770

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	6.13	-8.58	2	3	0	49	250.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	6.92	-49.24	1	3	-1	52	249.293	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	6.77	-47.27	1	3	-1	52	249.293	2	↓ MOL2 SDF SMILES Flexibase

5999049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: sappanchalcone sappanchalcone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	-2.48	-15.9	3	5	0	86	286.283	4	↓ MOL2 SDF SMILES Flexibase

33359423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BI-D1870 BI-D1870

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	7.6	-11.91	2	7	0	82	391.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.31	-50.21	1	7	-1	84	390.414	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	7.81	-39.47	3	7	1	83	392.43	5	↓ MOL2 SDF SMILES Flexibase

33359422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BI-D1870 BI-D1870

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	7.63	-11.57	2	7	0	82	391.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.35	-50.44	1	7	-1	84	390.414	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	7.83	-40.47	3	7	1	83	392.43	5	↓ MOL2 SDF SMILES Flexibase

36377992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: VX-702 VX-702

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AVR2B-1-E	Activin Receptor Type-2B (cluster #1 Of 1), Eukaryotic	Eukaryotes	92	0.34	Binding ≤ 10μM
MK09-1-E	C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2600	0.27	Binding ≤ 10μM
MK10-1-E	C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	780	0.29	Binding ≤ 10μM
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.38	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.41	Binding ≤ 10μM
NLK-1-E	Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AVR2B_HUMAN	Q13705	Activin Receptor Type-2B, Human	92	0.34	Binding ≤ 1μM
MK10_HUMAN	P53779	C-Jun N-terminal Kinase 3, Human	780	0.29	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	3.7	0.41	Binding ≤ 1μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	17	0.38	Binding ≤ 1μM
NLK_HUMAN	Q9UBE8	Serine/threonine Protein Kinase NLK, Human	160	0.33	Binding ≤ 1μM
AVR2B_HUMAN	Q13705	Activin Receptor Type-2B, Human	92	0.34	Binding ≤ 10μM
MK09_HUMAN	P45984	C-Jun N-terminal Kinase 2, Human	2600	0.27	Binding ≤ 10μM
MK10_HUMAN	P53779	C-Jun N-terminal Kinase 3, Human	780	0.29	Binding ≤ 10μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	3.7	0.41	Binding ≤ 10μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	17	0.38	Binding ≤ 10μM
PI4KB_HUMAN	Q9UBF8	PI4-kinase Beta Subunit, Human	3300	0.26	Binding ≤ 10μM
NLK_HUMAN	Q9UBE8	Serine/threonine Protein Kinase NLK, Human	160	0.33	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	5.98	-25.03	4	6	0	102	404.323	4	↓ MOL2 SDF SMILES Flexibase

3815700

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACV1B-1-E	Activin Receptor Type-1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.29	Binding ≤ 10μM
ADCK4-1-E	Uncharacterized AarF Domain-containing Protein Kinase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	0.29	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	710	0.32	Binding ≤ 10μM
CTRO-1-E	Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	420	0.33	Binding ≤ 10μM
DDR1-1-E	Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.31	Binding ≤ 10μM
DDR2-1-E	Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	710	0.32	Binding ≤ 10μM
EPHA6-1-E	Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.31	Binding ≤ 10μM
EPHB2-1-E	Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7800	0.26	Binding ≤ 10μM
FRK-1-E	Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	4400	0.28	Binding ≤ 10μM
GAK-1-E	Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic	Eukaryotes	39	0.38	Binding ≤ 10μM
GSK3B-1-E	Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic	Eukaryotes	1700	0.30	Binding ≤ 10μM
KC1AL-1-E	Casein Kinase I Isoform Alpha-like (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.30	Binding ≤ 10μM
KC1D-1-E	Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.39	Binding ≤ 10μM
KC1E-1-E	Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic	Eukaryotes	220	0.35	Binding ≤ 10μM
KS6A1-1-E	Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	320	0.34	Binding ≤ 10μM
KS6A6-1-E	Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	250	0.34	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	7800	0.26	Binding ≤ 10μM
M4K4-1-E	Mitogen-activated Protein Kinase Kinase Kinase Kinase 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.28	Binding ≤ 10μM
MK08-1-E	Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1200	0.31	Binding ≤ 10μM
MK09-1-E	C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	95	0.36	Binding ≤ 10μM
MK10-2-E	C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	90	0.37	Binding ≤ 10μM
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	78	0.37	Binding ≤ 10μM
MK12-1-E	MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	56	0.38	Binding ≤ 10μM
MK13-1-E	MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	56	0.38	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	72	0.37	Binding ≤ 10μM
MLTK-1-E	Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4400	0.28	Binding ≤ 10μM
MP2K2-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9600	0.26	Binding ≤ 10μM
MRCKA-1-E	Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6200	0.27	Binding ≤ 10μM
MRCKB-1-E	Serine/threonine-protein Kinase MRCK Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	2700	0.29	Binding ≤ 10μM
MRCKG-1-E	Serine/threonine-protein Kinase MRCK Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.33	Binding ≤ 10μM
NLK-1-E	Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.39	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	2000	0.30	Binding ≤ 10μM
PTK6-1-E	Tyrosine-protein Kinase BRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.26	Binding ≤ 10μM
Q5SC61-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.36	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	980	0.31	Binding ≤ 10μM
RIPK2-1-E	Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.40	Binding ≤ 10μM
SLK-1-E	Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4600	0.28	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	5300	0.27	Binding ≤ 10μM
ST32B-1-E	Serine/threonine-protein Kinase 32B (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.29	Binding ≤ 10μM
STK36-1-E	Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic	Eukaryotes	860	0.31	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	7100	0.27	Binding ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.30	Binding ≤ 10μM
TNI3K-1-E	Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.28	Binding ≤ 10μM
TNIK-1-E	TRAF2- And NCK-interacting Kinase (cluster #1 Of 2), Eukaryotic	Eukaryotes	820	0.32	Binding ≤ 10μM
TTK-1-E	Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.29	Binding ≤ 10μM
TXK-1-E	Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic	Eukaryotes	4500	0.28	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	80	0.37	Functional ≤ 10μM
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.31	Functional ≤ 10μM
MK12-1-E	MAP Kinase P38 Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.31	Functional ≤ 10μM
MK13-1-E	MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.31	Functional ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.31	Functional ≤ 10μM
TNFA-1-E	TNF-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.37	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other	Other	80	0.37	Functional ≤ 10μM
Z102116-1-O	Toxoplasma Gondii RH (cluster #1 Of 2), Other	Other	8500	0.26	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	2500	0.29	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	940	0.31	Functional ≤ 10μM
Z80523-1-O	SW1353 (cluster #1 Of 2), Other	Other	50	0.38	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	72	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK09_HUMAN	P45984	C-Jun N-terminal Kinase 2, Human	130	0.36	Binding ≤ 1μM
MK10_HUMAN	P53779	C-Jun N-terminal Kinase 3, Human	290	0.34	Binding ≤ 1μM
KC1D_HUMAN	P48730	Casein Kinase I Delta, Human	120	0.36	Binding ≤ 1μM
KC1E_HUMAN	P49674	Casein Kinase I Epsilon, Human	100	0.36	Binding ≤ 1μM
CTRO_HUMAN	O14578	Citron Rho-interacting Kinase, Human	420	0.33	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	340	0.34	Binding ≤ 1μM
DDR1_HUMAN	Q08345	Epithelial Discoidin Domain-containing Receptor 1, Human	1000	0.31	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	10	0.41	Binding ≤ 1μM
MK14_MOUSE	P47811	MAP Kinase P38 Alpha, Mouse	136	0.36	Binding ≤ 1μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	10	0.41	Binding ≤ 1μM
MK13_HUMAN	O15264	MAP Kinase P38 Delta, Human	10	0.41	Binding ≤ 1μM
MK12_HUMAN	P53778	MAP Kinase P38 Gamma, Human	10	0.41	Binding ≤ 1μM
Q5SC61_TOXGO	Q5SC61	Mitogen-activated Protein Kinase 1, Toxgo	100	0.36	Binding ≤ 1μM
KS6A1_HUMAN	Q15418	Ribosomal Protein S6 Kinase Alpha 1, Human	320	0.34	Binding ≤ 1μM
KS6A6_HUMAN	Q9UK32	Ribosomal Protein S6 Kinase Alpha 6, Human	250	0.34	Binding ≤ 1μM
NLK_HUMAN	Q9UBE8	Serine/threonine Protein Kinase NLK, Human	25	0.39	Binding ≤ 1μM
STK36_HUMAN	Q9NRP7	Serine/threonine-protein Kinase 36, Human	860	0.31	Binding ≤ 1μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	530	0.33	Binding ≤ 1μM
GAK_HUMAN	O14976	Serine/threonine-protein Kinase GAK, Human	135	0.36	Binding ≤ 1μM
MRCKG_HUMAN	Q6DT37	Serine/threonine-protein Kinase MRCK Gamma, Human	400	0.33	Binding ≤ 1μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	330	0.34	Binding ≤ 1μM
RIPK2_HUMAN	O43353	Serine/threonine-protein Kinase RIPK2, Human	16	0.40	Binding ≤ 1μM
TNIK_HUMAN	Q9UKE5	TRAF2- And NCK-interacting Kinase, Human	820	0.32	Binding ≤ 1μM
ACV1B_HUMAN	P36896	Activin Receptor Type-1B, Human	3000	0.29	Binding ≤ 10μM
MK08_HUMAN	P45983	C-Jun N-terminal Kinase 1, Human	1100	0.31	Binding ≤ 10μM
MK09_HUMAN	P45984	C-Jun N-terminal Kinase 2, Human	130	0.36	Binding ≤ 10μM
MK10_HUMAN	P53779	C-Jun N-terminal Kinase 3, Human	290	0.34	Binding ≤ 10μM
KC1D_HUMAN	P48730	Casein Kinase I Delta, Human	120	0.36	Binding ≤ 10μM
KC1E_HUMAN	P49674	Casein Kinase I Epsilon, Human	100	0.36	Binding ≤ 10μM
KC1AL_HUMAN	Q8N752	Casein Kinase I Isoform Alpha-like, Human	1700	0.30	Binding ≤ 10μM
CTRO_HUMAN	O14578	Citron Rho-interacting Kinase, Human	420	0.33	Binding ≤ 10μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	2000	0.30	Binding ≤ 10μM
DDR2_HUMAN	Q16832	Discoidin Domain-containing Receptor 2, Human	5000	0.27	Binding ≤ 10μM
MP2K2_HUMAN	P36507	Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human	9600	0.26	Binding ≤ 10μM
TTK_HUMAN	P33981	Dual Specificity Protein Kinase TTK, Human	2500	0.29	Binding ≤ 10μM
EPHA6_HUMAN	Q9UF33	Ephrin Type-A Receptor 6, Human	1200	0.31	Binding ≤ 10μM
EPHB2_HUMAN	P29323	Ephrin Type-B Receptor 2, Human	6800	0.27	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	1300	0.31	Binding ≤ 10μM
DDR1_HUMAN	Q08345	Epithelial Discoidin Domain-containing Receptor 1, Human	1000	0.31	Binding ≤ 10μM
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	1700	0.30	Binding ≤ 10μM
MK14_MOUSE	P47811	MAP Kinase P38 Alpha, Mouse	136	0.36	Binding ≤ 10μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	10	0.41	Binding ≤ 10μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	10	0.41	Binding ≤ 10μM
MK13_HUMAN	O15264	MAP Kinase P38 Delta, Human	10	0.41	Binding ≤ 10μM
MK12_HUMAN	P53778	MAP Kinase P38 Gamma, Human	10	0.41	Binding ≤ 10μM
Q5SC61_TOXGO	Q5SC61	Mitogen-activated Protein Kinase 1, Toxgo	100	0.36	Binding ≤ 10μM
M4K4_HUMAN	O95819	Mitogen-activated Protein Kinase Kinase Kinase Kinase 4, Human	3700	0.28	Binding ≤ 10μM
MLTK_HUMAN	Q9NYL2	Mixed Lineage Kinase 7, Human	4400	0.28	Binding ≤ 10μM
KS6A1_HUMAN	Q15418	Ribosomal Protein S6 Kinase Alpha 1, Human	320	0.34	Binding ≤ 10μM
KS6A6_HUMAN	Q9UK32	Ribosomal Protein S6 Kinase Alpha 6, Human	250	0.34	Binding ≤ 10μM
NLK_HUMAN	Q9UBE8	Serine/threonine Protein Kinase NLK, Human	25	0.39	Binding ≤ 10μM
SLK_HUMAN	Q9H2G2	Serine/threonine-protein Kinase 2, Human	3700	0.28	Binding ≤ 10μM
ST32B_HUMAN	Q9NY57	Serine/threonine-protein Kinase 32B, Human	2100	0.29	Binding ≤ 10μM
STK36_HUMAN	Q9NRP7	Serine/threonine-protein Kinase 36, Human	1300	0.31	Binding ≤ 10μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	530	0.33	Binding ≤ 10μM
GAK_HUMAN	O14976	Serine/threonine-protein Kinase GAK, Human	135	0.36	Binding ≤ 10μM
MRCKB_HUMAN	Q9Y5S2	Serine/threonine-protein Kinase MRCK Beta, Human	2700	0.29	Binding ≤ 10μM
MRCKG_HUMAN	Q6DT37	Serine/threonine-protein Kinase MRCK Gamma, Human	400	0.33	Binding ≤ 10μM
MRCKA_HUMAN	Q5VT25	Serine/threonine-protein Kinase MRCK-A, Human	6200	0.27	Binding ≤ 10μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	2000	0.30	Binding ≤ 10μM
RIPK2_HUMAN	O43353	Serine/threonine-protein Kinase RIPK2, Human	16	0.40	Binding ≤ 10μM
TNI3K_HUMAN	Q59H18	Serine/threonine-protein Kinase TNNI3K, Human	3500	0.28	Binding ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	6000	0.27	Binding ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	1800	0.30	Binding ≤ 10μM
TNIK_HUMAN	Q9UKE5	TRAF2- And NCK-interacting Kinase, Human	1500	0.30	Binding ≤ 10μM
PTK6_HUMAN	Q13882	Tyrosine-protein Kinase BRK, Human	3900	0.28	Binding ≤ 10μM
FRK_HUMAN	P42685	Tyrosine-protein Kinase FRK, Human	1800	0.30	Binding ≤ 10μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	2800	0.29	Binding ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	5000	0.27	Binding ≤ 10μM
TXK_HUMAN	P42681	Tyrosine-protein Kinase TXK, Human	4500	0.28	Binding ≤ 10μM
ADCK4_HUMAN	Q96D53	Uncharacterized AarF Domain-containing Protein Kinase 4, Human	3100	0.29	Binding ≤ 10μM
LOX5_HUMAN	P09917	Arachidonate 5-lipoxygenase, Human	80	0.37	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	2000	0.30	Functional ≤ 10μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	1000	0.31	Functional ≤ 10μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	1000	0.31	Functional ≤ 10μM
MK13_HUMAN	O15264	MAP Kinase P38 Delta, Human	1000	0.31	Functional ≤ 10μM
MK12_HUMAN	P53778	MAP Kinase P38 Gamma, Human	1000	0.31	Functional ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	160	0.35	Functional ≤ 10μM
Z80523	Z80523	SW1353	50	0.38	Functional ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	16	0.40	Functional ≤ 10μM
TNFA_HUMAN	P01375	TNF-alpha, Human	70	0.37	Functional ≤ 10μM
Z50472	Z50472	Toxoplasma Gondii	2500	0.29	Functional ≤ 10μM
Z102116	Z102116	Toxoplasma Gondii RH	8500	0.26	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	8.8	-21.46	1	4	0	59	377.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	9.25	-46.75	2	4	1	60	378.452	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	9.24	-46.38	2	4	1	60	378.452	4	↓ MOL2 SDF SMILES Flexibase

18274812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SB 203580 SB 203580

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACV1B-1-E	Activin Receptor Type-1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.29	Binding ≤ 10μM
ADCK4-1-E	Uncharacterized AarF Domain-containing Protein Kinase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	0.29	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	710	0.32	Binding ≤ 10μM
CTRO-1-E	Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	420	0.33	Binding ≤ 10μM
DDR1-1-E	Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.31	Binding ≤ 10μM
DDR2-1-E	Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	710	0.32	Binding ≤ 10μM
EPHA6-1-E	Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.31	Binding ≤ 10μM
EPHB2-1-E	Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7800	0.26	Binding ≤ 10μM
FRK-1-E	Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	4400	0.28	Binding ≤ 10μM
GAK-1-E	Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic	Eukaryotes	39	0.38	Binding ≤ 10μM
GSK3B-1-E	Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic	Eukaryotes	1700	0.30	Binding ≤ 10μM
KC1AL-1-E	Casein Kinase I Isoform Alpha-like (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.30	Binding ≤ 10μM
KC1D-1-E	Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.39	Binding ≤ 10μM
KC1E-1-E	Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic	Eukaryotes	220	0.35	Binding ≤ 10μM
KS6A1-1-E	Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	320	0.34	Binding ≤ 10μM
KS6A6-1-E	Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	250	0.34	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	7800	0.26	Binding ≤ 10μM
M4K4-1-E	Mitogen-activated Protein Kinase Kinase Kinase Kinase 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.28	Binding ≤ 10μM
MK08-1-E	Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1200	0.31	Binding ≤ 10μM
MK09-1-E	C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	95	0.36	Binding ≤ 10μM
MK10-2-E	C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	90	0.37	Binding ≤ 10μM
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	78	0.37	Binding ≤ 10μM
MK12-1-E	MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	56	0.38	Binding ≤ 10μM
MK13-1-E	MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	56	0.38	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	72	0.37	Binding ≤ 10μM
MLTK-1-E	Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4400	0.28	Binding ≤ 10μM
MP2K2-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9600	0.26	Binding ≤ 10μM
MRCKA-1-E	Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6200	0.27	Binding ≤ 10μM
MRCKB-1-E	Serine/threonine-protein Kinase MRCK Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	2700	0.29	Binding ≤ 10μM
MRCKG-1-E	Serine/threonine-protein Kinase MRCK Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.33	Binding ≤ 10μM
NLK-1-E	Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.39	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	2000	0.30	Binding ≤ 10μM
PTK6-1-E	Tyrosine-protein Kinase BRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.26	Binding ≤ 10μM
Q5SC61-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.36	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	980	0.31	Binding ≤ 10μM
RIPK2-1-E	Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.40	Binding ≤ 10μM
SLK-1-E	Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4600	0.28	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	5300	0.27	Binding ≤ 10μM
ST32B-1-E	Serine/threonine-protein Kinase 32B (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.29	Binding ≤ 10μM
STK36-1-E	Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic	Eukaryotes	860	0.31	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	7100	0.27	Binding ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.30	Binding ≤ 10μM
TNI3K-1-E	Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.28	Binding ≤ 10μM
TNIK-1-E	TRAF2- And NCK-interacting Kinase (cluster #1 Of 2), Eukaryotic	Eukaryotes	820	0.32	Binding ≤ 10μM
TTK-1-E	Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.29	Binding ≤ 10μM
TXK-1-E	Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic	Eukaryotes	4500	0.28	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	80	0.37	Functional ≤ 10μM
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.31	Functional ≤ 10μM
MK12-1-E	MAP Kinase P38 Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.31	Functional ≤ 10μM
MK13-1-E	MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.31	Functional ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.31	Functional ≤ 10μM
TNFA-1-E	TNF-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.37	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other	Other	80	0.37	Functional ≤ 10μM
Z102116-1-O	Toxoplasma Gondii RH (cluster #1 Of 2), Other	Other	8500	0.26	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	2500	0.29	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	940	0.31	Functional ≤ 10μM
Z80523-1-O	SW1353 (cluster #1 Of 2), Other	Other	50	0.38	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	72	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK09_HUMAN	P45984	C-Jun N-terminal Kinase 2, Human	130	0.36	Binding ≤ 1μM
MK10_HUMAN	P53779	C-Jun N-terminal Kinase 3, Human	290	0.34	Binding ≤ 1μM
KC1D_HUMAN	P48730	Casein Kinase I Delta, Human	120	0.36	Binding ≤ 1μM
KC1E_HUMAN	P49674	Casein Kinase I Epsilon, Human	100	0.36	Binding ≤ 1μM
CTRO_HUMAN	O14578	Citron Rho-interacting Kinase, Human	420	0.33	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	340	0.34	Binding ≤ 1μM
DDR1_HUMAN	Q08345	Epithelial Discoidin Domain-containing Receptor 1, Human	1000	0.31	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	10	0.41	Binding ≤ 1μM
MK14_MOUSE	P47811	MAP Kinase P38 Alpha, Mouse	136	0.36	Binding ≤ 1μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	10	0.41	Binding ≤ 1μM
MK13_HUMAN	O15264	MAP Kinase P38 Delta, Human	10	0.41	Binding ≤ 1μM
MK12_HUMAN	P53778	MAP Kinase P38 Gamma, Human	10	0.41	Binding ≤ 1μM
Q5SC61_TOXGO	Q5SC61	Mitogen-activated Protein Kinase 1, Toxgo	100	0.36	Binding ≤ 1μM
KS6A1_HUMAN	Q15418	Ribosomal Protein S6 Kinase Alpha 1, Human	320	0.34	Binding ≤ 1μM
KS6A6_HUMAN	Q9UK32	Ribosomal Protein S6 Kinase Alpha 6, Human	250	0.34	Binding ≤ 1μM
NLK_HUMAN	Q9UBE8	Serine/threonine Protein Kinase NLK, Human	25	0.39	Binding ≤ 1μM
STK36_HUMAN	Q9NRP7	Serine/threonine-protein Kinase 36, Human	860	0.31	Binding ≤ 1μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	530	0.33	Binding ≤ 1μM
GAK_HUMAN	O14976	Serine/threonine-protein Kinase GAK, Human	135	0.36	Binding ≤ 1μM
MRCKG_HUMAN	Q6DT37	Serine/threonine-protein Kinase MRCK Gamma, Human	400	0.33	Binding ≤ 1μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	330	0.34	Binding ≤ 1μM
RIPK2_HUMAN	O43353	Serine/threonine-protein Kinase RIPK2, Human	16	0.40	Binding ≤ 1μM
TNIK_HUMAN	Q9UKE5	TRAF2- And NCK-interacting Kinase, Human	820	0.32	Binding ≤ 1μM
ACV1B_HUMAN	P36896	Activin Receptor Type-1B, Human	3000	0.29	Binding ≤ 10μM
MK08_HUMAN	P45983	C-Jun N-terminal Kinase 1, Human	1100	0.31	Binding ≤ 10μM
MK09_HUMAN	P45984	C-Jun N-terminal Kinase 2, Human	130	0.36	Binding ≤ 10μM
MK10_HUMAN	P53779	C-Jun N-terminal Kinase 3, Human	290	0.34	Binding ≤ 10μM
KC1D_HUMAN	P48730	Casein Kinase I Delta, Human	120	0.36	Binding ≤ 10μM
KC1E_HUMAN	P49674	Casein Kinase I Epsilon, Human	100	0.36	Binding ≤ 10μM
KC1AL_HUMAN	Q8N752	Casein Kinase I Isoform Alpha-like, Human	1700	0.30	Binding ≤ 10μM
CTRO_HUMAN	O14578	Citron Rho-interacting Kinase, Human	420	0.33	Binding ≤ 10μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	2000	0.30	Binding ≤ 10μM
DDR2_HUMAN	Q16832	Discoidin Domain-containing Receptor 2, Human	5000	0.27	Binding ≤ 10μM
MP2K2_HUMAN	P36507	Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human	9600	0.26	Binding ≤ 10μM
TTK_HUMAN	P33981	Dual Specificity Protein Kinase TTK, Human	2500	0.29	Binding ≤ 10μM
EPHA6_HUMAN	Q9UF33	Ephrin Type-A Receptor 6, Human	1200	0.31	Binding ≤ 10μM
EPHB2_HUMAN	P29323	Ephrin Type-B Receptor 2, Human	6800	0.27	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	1300	0.31	Binding ≤ 10μM
DDR1_HUMAN	Q08345	Epithelial Discoidin Domain-containing Receptor 1, Human	1000	0.31	Binding ≤ 10μM
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	1700	0.30	Binding ≤ 10μM
MK14_MOUSE	P47811	MAP Kinase P38 Alpha, Mouse	136	0.36	Binding ≤ 10μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	10	0.41	Binding ≤ 10μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	10	0.41	Binding ≤ 10μM
MK13_HUMAN	O15264	MAP Kinase P38 Delta, Human	10	0.41	Binding ≤ 10μM
MK12_HUMAN	P53778	MAP Kinase P38 Gamma, Human	10	0.41	Binding ≤ 10μM
Q5SC61_TOXGO	Q5SC61	Mitogen-activated Protein Kinase 1, Toxgo	100	0.36	Binding ≤ 10μM
M4K4_HUMAN	O95819	Mitogen-activated Protein Kinase Kinase Kinase Kinase 4, Human	3700	0.28	Binding ≤ 10μM
MLTK_HUMAN	Q9NYL2	Mixed Lineage Kinase 7, Human	4400	0.28	Binding ≤ 10μM
KS6A1_HUMAN	Q15418	Ribosomal Protein S6 Kinase Alpha 1, Human	320	0.34	Binding ≤ 10μM
KS6A6_HUMAN	Q9UK32	Ribosomal Protein S6 Kinase Alpha 6, Human	250	0.34	Binding ≤ 10μM
NLK_HUMAN	Q9UBE8	Serine/threonine Protein Kinase NLK, Human	25	0.39	Binding ≤ 10μM
SLK_HUMAN	Q9H2G2	Serine/threonine-protein Kinase 2, Human	3700	0.28	Binding ≤ 10μM
ST32B_HUMAN	Q9NY57	Serine/threonine-protein Kinase 32B, Human	2100	0.29	Binding ≤ 10μM
STK36_HUMAN	Q9NRP7	Serine/threonine-protein Kinase 36, Human	1300	0.31	Binding ≤ 10μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	530	0.33	Binding ≤ 10μM
GAK_HUMAN	O14976	Serine/threonine-protein Kinase GAK, Human	135	0.36	Binding ≤ 10μM
MRCKB_HUMAN	Q9Y5S2	Serine/threonine-protein Kinase MRCK Beta, Human	2700	0.29	Binding ≤ 10μM
MRCKG_HUMAN	Q6DT37	Serine/threonine-protein Kinase MRCK Gamma, Human	400	0.33	Binding ≤ 10μM
MRCKA_HUMAN	Q5VT25	Serine/threonine-protein Kinase MRCK-A, Human	6200	0.27	Binding ≤ 10μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	2000	0.30	Binding ≤ 10μM
RIPK2_HUMAN	O43353	Serine/threonine-protein Kinase RIPK2, Human	16	0.40	Binding ≤ 10μM
TNI3K_HUMAN	Q59H18	Serine/threonine-protein Kinase TNNI3K, Human	3500	0.28	Binding ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	6000	0.27	Binding ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	1800	0.30	Binding ≤ 10μM
TNIK_HUMAN	Q9UKE5	TRAF2- And NCK-interacting Kinase, Human	1500	0.30	Binding ≤ 10μM
PTK6_HUMAN	Q13882	Tyrosine-protein Kinase BRK, Human	3900	0.28	Binding ≤ 10μM
FRK_HUMAN	P42685	Tyrosine-protein Kinase FRK, Human	1800	0.30	Binding ≤ 10μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	2800	0.29	Binding ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	5000	0.27	Binding ≤ 10μM
TXK_HUMAN	P42681	Tyrosine-protein Kinase TXK, Human	4500	0.28	Binding ≤ 10μM
ADCK4_HUMAN	Q96D53	Uncharacterized AarF Domain-containing Protein Kinase 4, Human	3100	0.29	Binding ≤ 10μM
LOX5_HUMAN	P09917	Arachidonate 5-lipoxygenase, Human	80	0.37	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	2000	0.30	Functional ≤ 10μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	1000	0.31	Functional ≤ 10μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	1000	0.31	Functional ≤ 10μM
MK13_HUMAN	O15264	MAP Kinase P38 Delta, Human	1000	0.31	Functional ≤ 10μM
MK12_HUMAN	P53778	MAP Kinase P38 Gamma, Human	1000	0.31	Functional ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	160	0.35	Functional ≤ 10μM
Z80523	Z80523	SW1353	50	0.38	Functional ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	16	0.40	Functional ≤ 10μM
TNFA_HUMAN	P01375	TNF-alpha, Human	70	0.37	Functional ≤ 10μM
Z50472	Z50472	Toxoplasma Gondii	2500	0.29	Functional ≤ 10μM
Z102116	Z102116	Toxoplasma Gondii RH	8500	0.26	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	8.81	-16.64	1	4	0	59	377.444	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.10	8.8	-16.98	1	4	0	59	377.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	9.25	-46.22	2	4	1	60	378.452	4	↓ MOL2 SDF SMILES Flexibase

3870481

Analogs

39134220
39134221
39134222

Draw Identity 99% 90% 80% 70%

Popular Name: PK 11195 PK 11195

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	390	0.36	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.45	Binding ≤ 10μM
TSPOA-1-E	Translocator Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.46	Binding ≤ 10μM
TSPOB-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	390	0.36	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	390	0.36	Binding ≤ 1μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	0.31	0.53	Binding ≤ 1μM
TSPOB_HUMAN	B1AH88	Peripheral-type Benzodiazepine Receptor, Human	390	0.36	Binding ≤ 1μM
TSPOA_HUMAN	P30536	Translocator Protein, Human	2	0.49	Binding ≤ 1μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	390	0.36	Binding ≤ 10μM
TSPOB_HUMAN	B1AH88	Peripheral-type Benzodiazepine Receptor, Human	390	0.36	Binding ≤ 10μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	0.31	0.53	Binding ≤ 10μM
TSPOA_HUMAN	P30536	Translocator Protein, Human	2	0.49	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.28	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.46	12.38	-10.59	0	3	0	33	352.865	4	↓ MOL2 SDF SMILES Flexibase

3870482

Analogs

39134220
39134221
39134222

Draw Identity 99% 90% 80% 70%

Popular Name: PK-11195 PK-11195

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	390	0.36	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.45	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.43	Binding ≤ 10μM
TSPOA-1-E	Translocator Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.46	Binding ≤ 10μM
TSPOB-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.46	Binding ≤ 10μM
TSPOB-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	390	0.36	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	390	0.36	Binding ≤ 1μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	19	0.43	Binding ≤ 1μM
TSPOB_HUMAN	B1AH88	Peripheral-type Benzodiazepine Receptor, Human	390	0.36	Binding ≤ 1μM
TSPOA_HUMAN	P30536	Translocator Protein, Human	2	0.49	Binding ≤ 1μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	390	0.36	Binding ≤ 10μM
TSPOB_HUMAN	B1AH88	Peripheral-type Benzodiazepine Receptor, Human	390	0.36	Binding ≤ 10μM
TSPO_RAT	P16257	Peripheral-type Benzodiazepine Receptor, Rat	19	0.43	Binding ≤ 10μM
TSPOA_HUMAN	P30536	Translocator Protein, Human	2	0.49	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.28	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.46	12.38	-10.5	0	3	0	33	352.865	4	↓ MOL2 SDF SMILES Flexibase

6718813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ABT-869 ABT-869

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.29	Binding ≤ 10μM
ALK-1-E	ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.29	Binding ≤ 10μM
AURKA-2-E	Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic	Eukaryotes	760	0.31	Binding ≤ 10μM
AURKB-1-E	Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic	Eukaryotes	390	0.32	Binding ≤ 10μM
AURKC-2-E	Serine/threonine-protein Kinase Aurora-C (cluster #2 Of 2), Eukaryotic	Eukaryotes	71	0.36	Binding ≤ 10μM
BMPR2-1-E	Bone Morphogenetic Protein Receptor Type-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7800	0.26	Binding ≤ 10μM
CD11A-1-E	PITSLRE Serine/threonine-protein Kinase CDC2L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.30	Binding ≤ 10μM
CD11B-1-E	PITSLRE Serine/threonine-protein Kinase CDC2L1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.29	Binding ≤ 10μM
CDK1-3-E	Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	9800	0.25	Binding ≤ 10μM
CDK19-1-E	Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	74	0.36	Binding ≤ 10μM
CDK7-1-E	Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.28	Binding ≤ 10μM
CDK8-1-E	Cell Division Protein Kinase 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	95	0.35	Binding ≤ 10μM
CDK9-1-E	Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.28	Binding ≤ 10μM
CLK1-2-E	Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	8900	0.25	Binding ≤ 10μM
CLK4-2-E	Dual Specificity Protein Kinase CLK4 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1600	0.29	Binding ≤ 10μM
CSF1R-1-E	Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.43	Binding ≤ 10μM
DDR1-1-E	Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	58	0.36	Binding ≤ 10μM
DDR2-1-E	Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3800	0.27	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6500	0.26	Binding ≤ 10μM
EPHA3-1-E	Ephrin Type-A Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.27	Binding ≤ 10μM
EPHA6-1-E	Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	330	0.32	Binding ≤ 10μM
EPHB3-1-E	Ephrin Type-B Receptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.29	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.29	Binding ≤ 10μM
FLT3-1-E	Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.40	Binding ≤ 10μM
FRK-1-E	Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.32	Binding ≤ 10μM
INSRR-1-E	Insulin Receptor-related Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	3900	0.27	Binding ≤ 10μM
KAPCA-1-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	6900	0.26	Binding ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.35	Binding ≤ 10μM
KS6A4-1-E	Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7200	0.26	Binding ≤ 10μM
KS6A5-1-E	Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.30	Binding ≤ 10μM
LATS2-1-E	Serine/threonine-protein Kinase LATS2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.29	Binding ≤ 10μM
LIMK2-1-E	LIM Domain Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4700	0.27	Binding ≤ 10μM
LTK-1-E	Leukocyte Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	550	0.31	Binding ≤ 10μM
M4K1-1-E	Mitogen-activated Protein Kinase Kinase Kinase Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	830	0.30	Binding ≤ 10μM
M4K3-1-E	Mitogen-activated Protein Kinase Kinase Kinase Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.27	Binding ≤ 10μM
M4K5-1-E	Mitogen-activated Protein Kinase Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	910	0.30	Binding ≤ 10μM
MERTK-1-E	Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic	Eukaryotes	870	0.30	Binding ≤ 10μM
MET-1-E	Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.29	Binding ≤ 10μM
MK09-1-E	C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	240	0.33	Binding ≤ 10μM
MK15-1-E	Mitogen-activated Protein Kinase 15 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.28	Binding ≤ 10μM
MKNK1-1-E	MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4900	0.27	Binding ≤ 10μM
MKNK2-1-E	MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	270	0.33	Binding ≤ 10μM
MUSK-1-E	Muscle, Skeletal Receptor Tyrosine Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.40	Binding ≤ 10μM
NTRK1-1-E	Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	0.28	Binding ≤ 10μM
NTRK2-1-E	Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.30	Binding ≤ 10μM
NTRK3-1-E	NT-3 Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	210	0.33	Binding ≤ 10μM
PGFRA-1-E	Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	66	0.36	Binding ≤ 10μM
PLK3-1-E	Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8500	0.25	Binding ≤ 10μM
RET-1-E	Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.29	Binding ≤ 10μM
RIPK1-1-E	Receptor-interacting Serine/threonine-protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.28	Binding ≤ 10μM
SLK-1-E	Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	450	0.32	Binding ≤ 10μM
ST32B-1-E	Serine/threonine-protein Kinase 32B (cluster #1 Of 1), Eukaryotic	Eukaryotes	270	0.33	Binding ≤ 10μM
STK10-1-E	Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	460	0.32	Binding ≤ 10μM
STK3-1-E	Serine/threonine-protein Kinase MST2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.29	Binding ≤ 10μM
STK33-1-E	Serine/threonine-protein Kinase 33 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3800	0.27	Binding ≤ 10μM
STK4-2-E	Serine/threonine-protein Kinase MST1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1400	0.29	Binding ≤ 10μM
TIE1-1-E	Tyrosine-protein Kinase Receptor Tie-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.35	Binding ≤ 10μM
TIE2-1-E	Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	450	0.32	Binding ≤ 10μM
UFO-1-E	Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic	Eukaryotes	340	0.32	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.40	Binding ≤ 10μM
VGFR3-1-E	Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	190	0.34	Binding ≤ 10μM
VGFR2-2-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK09_HUMAN	P45984	C-Jun N-terminal Kinase 2, Human	240	0.33	Binding ≤ 1μM
CDK19_HUMAN	Q9BWU1	Cell Division Cycle 2-like Protein Kinase 6, Human	74	0.36	Binding ≤ 1μM
CDK8_HUMAN	P49336	Cell Division Protein Kinase 8, Human	95	0.35	Binding ≤ 1μM
EPHA6_HUMAN	Q9UF33	Ephrin Type-A Receptor 6, Human	330	0.32	Binding ≤ 1μM
DDR1_HUMAN	Q08345	Epithelial Discoidin Domain-containing Receptor 1, Human	58	0.36	Binding ≤ 1μM
LTK_HUMAN	P29376	Leukocyte Tyrosine Kinase Receptor, Human	550	0.31	Binding ≤ 1μM
CSF1R_HUMAN	P07333	Macrophage Colony Stimulating Factor Receptor, Human	3	0.43	Binding ≤ 1μM
MKNK2_HUMAN	Q9HBH9	MAP Kinase Signal-integrating Kinase 2, Human	270	0.33	Binding ≤ 1μM
M4K1_HUMAN	Q92918	Mitogen-activated Protein Kinase Kinase Kinase Kinase 1, Human	830	0.30	Binding ≤ 1μM
M4K5_HUMAN	Q9Y4K4	Mitogen-activated Protein Kinase Kinase Kinase Kinase 5, Human	910	0.30	Binding ≤ 1μM
MUSK_HUMAN	O15146	Muscle, Skeletal Receptor Tyrosine Protein Kinase, Human	10	0.40	Binding ≤ 1μM
NTRK3_HUMAN	Q16288	NT-3 Growth Factor Receptor, Human	210	0.33	Binding ≤ 1μM
PGFRA_HUMAN	P16234	Platelet-derived Growth Factor Receptor Alpha, Human	4.2	0.42	Binding ≤ 1μM
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	1.9	0.44	Binding ≤ 1μM
MERTK_HUMAN	Q12866	Proto-oncogene Tyrosine-protein Kinase MER, Human	870	0.30	Binding ≤ 1μM
STK10_HUMAN	O94804	Serine/threonine-protein Kinase 10, Human	460	0.32	Binding ≤ 1μM
SLK_HUMAN	Q9H2G2	Serine/threonine-protein Kinase 2, Human	450	0.32	Binding ≤ 1μM
ST32B_HUMAN	Q9NY57	Serine/threonine-protein Kinase 32B, Human	270	0.33	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	760	0.31	Binding ≤ 1μM
AURKB_HUMAN	Q96GD4	Serine/threonine-protein Kinase Aurora-B, Human	390	0.32	Binding ≤ 1μM
AURKC_HUMAN	Q9UQB9	Serine/threonine-protein Kinase Aurora-C, Human	71	0.36	Binding ≤ 1μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	1.7	0.44	Binding ≤ 1μM
FRK_HUMAN	P42685	Tyrosine-protein Kinase FRK, Human	400	0.32	Binding ≤ 1μM
FLT3_HUMAN	P36888	Tyrosine-protein Kinase Receptor FLT3, Human	0.63	0.46	Binding ≤ 1μM
RET_HUMAN	P07949	Tyrosine-protein Kinase Receptor RET, Human	100	0.35	Binding ≤ 1μM
TIE1_HUMAN	P35590	Tyrosine-protein Kinase Receptor Tie-1, Human	110	0.35	Binding ≤ 1μM
UFO_HUMAN	P30530	Tyrosine-protein Kinase Receptor UFO, Human	340	0.32	Binding ≤ 1μM
TIE2_HUMAN	Q02763	Tyrosine-protein Kinase TIE-2, Human	170	0.34	Binding ≤ 1μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	3	0.43	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	28	0.38	Binding ≤ 1μM
VGFR3_HUMAN	P35916	Vascular Endothelial Growth Factor Receptor 3, Human	16	0.39	Binding ≤ 1μM
ALK_HUMAN	Q9UM73	ALK Tyrosine Kinase Receptor, Human	1600	0.29	Binding ≤ 10μM
BMPR2_HUMAN	Q13873	Bone Morphogenetic Protein Receptor Type-2, Human	7800	0.26	Binding ≤ 10μM
MK09_HUMAN	P45984	C-Jun N-terminal Kinase 2, Human	240	0.33	Binding ≤ 10μM
KAPCA_HUMAN	P17612	CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human	6900	0.26	Binding ≤ 10μM
CDK19_HUMAN	Q9BWU1	Cell Division Cycle 2-like Protein Kinase 6, Human	74	0.36	Binding ≤ 10μM
CDK8_HUMAN	P49336	Cell Division Protein Kinase 8, Human	95	0.35	Binding ≤ 10μM
CDK1_HUMAN	P06493	Cyclin-dependent Kinase 1, Human	9800	0.25	Binding ≤ 10μM
CDK7_HUMAN	P50613	Cyclin-dependent Kinase 7, Human	2900	0.28	Binding ≤ 10μM
CDK9_HUMAN	P50750	Cyclin-dependent Kinase 9, Human	3000	0.28	Binding ≤ 10μM
DDR2_HUMAN	Q16832	Discoidin Domain-containing Receptor 2, Human	3800	0.27	Binding ≤ 10μM
CLK4_HUMAN	Q9HAZ1	Dual Specificity Protein Kinase CLK4, Human	1600	0.29	Binding ≤ 10μM
CLK1_HUMAN	P49759	Dual Specificty Protein Kinase CLK1, Human	8900	0.25	Binding ≤ 10μM
EPHA3_HUMAN	P29320	Ephrin Type-A Receptor 3, Human	3500	0.27	Binding ≤ 10μM
EPHA6_HUMAN	Q9UF33	Ephrin Type-A Receptor 6, Human	330	0.32	Binding ≤ 10μM
EPHB3_HUMAN	P54753	Ephrin Type-B Receptor 3, Human	1400	0.29	Binding ≤ 10μM
EPHB4_HUMAN	P54760	Ephrin Type-B Receptor 4, Human	1400	0.29	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	6500	0.26	Binding ≤ 10μM
DDR1_HUMAN	Q08345	Epithelial Discoidin Domain-containing Receptor 1, Human	58	0.36	Binding ≤ 10μM
MET_HUMAN	P08581	Hepatocyte Growth Factor Receptor, Human	1300	0.29	Binding ≤ 10μM
INSRR_HUMAN	P14616	Insulin Receptor-related Protein, Human	3900	0.27	Binding ≤ 10μM
LTK_HUMAN	P29376	Leukocyte Tyrosine Kinase Receptor, Human	550	0.31	Binding ≤ 10μM
LIMK2_HUMAN	P53671	LIM Domain Kinase 2, Human	4700	0.27	Binding ≤ 10μM
CSF1R_HUMAN	P07333	Macrophage Colony Stimulating Factor Receptor, Human	3	0.43	Binding ≤ 10μM
MKNK2_HUMAN	Q9HBH9	MAP Kinase Signal-integrating Kinase 2, Human	270	0.33	Binding ≤ 10μM
MKNK1_HUMAN	Q9BUB5	MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human	4900	0.27	Binding ≤ 10μM
MK15_HUMAN	Q8TD08	Mitogen-activated Protein Kinase 15, Human	2800	0.28	Binding ≤ 10μM
M4K1_HUMAN	Q92918	Mitogen-activated Protein Kinase Kinase Kinase Kinase 1, Human	830	0.30	Binding ≤ 10μM
M4K3_HUMAN	Q8IVH8	Mitogen-activated Protein Kinase Kinase Kinase Kinase 3, Human	3200	0.27	Binding ≤ 10μM
M4K5_HUMAN	Q9Y4K4	Mitogen-activated Protein Kinase Kinase Kinase Kinase 5, Human	910	0.30	Binding ≤ 10μM
MUSK_HUMAN	O15146	Muscle, Skeletal Receptor Tyrosine Protein Kinase, Human	10	0.40	Binding ≤ 10μM
NTRK1_HUMAN	P04629	Nerve Growth Factor Receptor Trk-A, Human	3100	0.28	Binding ≤ 10μM
NTRK2_HUMAN	Q16620	Neurotrophic Tyrosine Kinase Receptor Type 2, Human	1100	0.30	Binding ≤ 10μM
NTRK3_HUMAN	Q16288	NT-3 Growth Factor Receptor, Human	210	0.33	Binding ≤ 10μM
CD11B_HUMAN	P21127	PITSLRE Serine/threonine-protein Kinase CDC2L1, Human	1300	0.29	Binding ≤ 10μM
CD11A_HUMAN	Q9UQ88	PITSLRE Serine/threonine-protein Kinase CDC2L2, Human	1200	0.30	Binding ≤ 10μM
PGFRA_HUMAN	P16234	Platelet-derived Growth Factor Receptor Alpha, Human	4.2	0.42	Binding ≤ 10μM
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	1.9	0.44	Binding ≤ 10μM
MERTK_HUMAN	Q12866	Proto-oncogene Tyrosine-protein Kinase MER, Human	870	0.30	Binding ≤ 10μM
RIPK1_HUMAN	Q13546	Receptor-interacting Serine/threonine-protein Kinase 1, Human	2800	0.28	Binding ≤ 10μM
KS6A4_HUMAN	O75676	Ribosomal Protein S6 Kinase Alpha 4, Human	7200	0.26	Binding ≤ 10μM
KS6A5_HUMAN	O75582	Ribosomal Protein S6 Kinase Alpha 5, Human	1200	0.30	Binding ≤ 10μM
STK10_HUMAN	O94804	Serine/threonine-protein Kinase 10, Human	460	0.32	Binding ≤ 10μM
SLK_HUMAN	Q9H2G2	Serine/threonine-protein Kinase 2, Human	450	0.32	Binding ≤ 10μM
ST32B_HUMAN	Q9NY57	Serine/threonine-protein Kinase 32B, Human	270	0.33	Binding ≤ 10μM
STK33_HUMAN	Q9BYT3	Serine/threonine-protein Kinase 33, Human	3800	0.27	Binding ≤ 10μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	1600	0.29	Binding ≤ 10μM
AURKB_HUMAN	Q96GD4	Serine/threonine-protein Kinase Aurora-B, Human	390	0.32	Binding ≤ 10μM
AURKC_HUMAN	Q9UQB9	Serine/threonine-protein Kinase Aurora-C, Human	71	0.36	Binding ≤ 10μM
LATS2_HUMAN	Q9NRM7	Serine/threonine-protein Kinase LATS2, Human	1700	0.29	Binding ≤ 10μM
STK4_HUMAN	Q13043	Serine/threonine-protein Kinase MST1, Human	1400	0.29	Binding ≤ 10μM
STK3_HUMAN	Q13188	Serine/threonine-protein Kinase MST2, Human	1500	0.29	Binding ≤ 10μM
PLK3_HUMAN	Q9H4B4	Serine/threonine-protein Kinase PLK3, Human	8500	0.25	Binding ≤ 10μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	1.7	0.44	Binding ≤ 10μM
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	1700	0.29	Binding ≤ 10μM
FRK_HUMAN	P42685	Tyrosine-protein Kinase FRK, Human	400	0.32	Binding ≤ 10μM
FLT3_HUMAN	P36888	Tyrosine-protein Kinase Receptor FLT3, Human	0.63	0.46	Binding ≤ 10μM
RET_HUMAN	P07949	Tyrosine-protein Kinase Receptor RET, Human	100	0.35	Binding ≤ 10μM
TIE1_HUMAN	P35590	Tyrosine-protein Kinase Receptor Tie-1, Human	110	0.35	Binding ≤ 10μM
UFO_HUMAN	P30530	Tyrosine-protein Kinase Receptor UFO, Human	340	0.32	Binding ≤ 10μM
TIE2_HUMAN	Q02763	Tyrosine-protein Kinase TIE-2, Human	170	0.34	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	3	0.43	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	28	0.38	Binding ≤ 10μM
VGFR3_HUMAN	P35916	Vascular Endothelial Growth Factor Receptor 3, Human	16	0.39	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	4	0.42	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	7.88	-12.09	5	6	0	96	375.407	3	↓ MOL2 SDF SMILES Flexibase

47459

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.64	9.9	-8.2	0	3	0	25	328.415	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.64	10.25	-30.61	1	3	1	26	329.423	0	↓ MOL2 SDF SMILES Flexibase

47458

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.64	9.87	-8.21	0	3	0	25	328.415	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.64	10.24	-30.63	1	3	1	26	329.423	0	↓ MOL2 SDF SMILES Flexibase

19632839

Analogs

538644
601241

Draw Identity 99% 90% 80% 70%

Popular Name: Zopiclone Zopiclone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	29	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104301	Z104301	GABA-A Receptor; Anion Channel	29	0.39	Binding ≤ 1μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	29	0.39	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.37	3.33	-15.82	0	9	0	92	388.815	3	↓ MOL2 SDF SMILES Flexibase

19632834

Analogs

538644
601241

Draw Identity 99% 90% 80% 70%

Popular Name: Zopiclone Zopiclone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	50	0.38	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	114	0.36	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	162	0.35	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	102	0.36	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	29	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	50.1	0.38	Binding ≤ 1μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	114	0.36	Binding ≤ 1μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	162	0.35	Binding ≤ 1μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	102	0.36	Binding ≤ 1μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	29	0.39	Binding ≤ 1μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	50.1	0.38	Binding ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	114	0.36	Binding ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	162	0.35	Binding ≤ 10μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	102	0.36	Binding ≤ 10μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	29	0.39	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.37	3.34	-16.14	0	9	0	92	388.815	3	↓ MOL2 SDF SMILES Flexibase

19796155

Analogs

32131087
32131089
3995781
4292831

Draw Identity 99% 90% 80% 70%

Popular Name: Clozapine Clozapine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	2000	0.35	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.31	Binding ≤ 10μM
5HT1D-2-E	Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	8700	0.31	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.31	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	28	0.46	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	28	0.46	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	53	0.44	Binding ≤ 10μM
5HT3B-2-E	Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	53	0.44	Binding ≤ 10μM
5HT5A-1-E	Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.37	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.49	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	156	0.41	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	91	0.43	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	34	0.45	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	91	0.43	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	34	0.45	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	58	0.44	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	58	0.44	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	58	0.44	Binding ≤ 10μM
DRD1-2-E	Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	8000	0.31	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	960	0.37	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	890	0.37	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.53	Binding ≤ 10μM
HRH2-1-E	Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	18	0.47	Binding ≤ 10μM
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	18	0.47	Binding ≤ 10μM
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	70	0.44	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	6490	0.32	Binding ≤ 10μM
Q63380-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	390	0.39	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	697	0.37	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	3900	0.33	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	8500	0.31	Binding ≤ 10μM
HRH3-2-E	Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	631	0.38	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	191	0.41	Functional ≤ 10μM
DRD2-15-E	Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic	Eukaryotes	290	0.40	Binding ≤ 10μM
Z104303-1-O	Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other	Other	51	0.44	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	9	0.49	Binding ≤ 10μM
Z102275-1-O	Hypothalamus (cluster #1 Of 1), Other	Other	10	0.49	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	156	0.41	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1.4	0.54	Binding ≤ 1μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	17	0.47	Binding ≤ 1μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	160	0.41	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	11	0.48	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	11	0.48	Binding ≤ 1μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	17	0.47	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	11	0.48	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	17	0.47	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	160	0.41	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	128	0.42	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	128	0.42	Binding ≤ 1μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	160	0.41	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	160	0.41	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	128	0.42	Binding ≤ 1μM
DRD1_PIG	P50130	Dopamine D1 Receptor, Pig	420	0.39	Binding ≤ 1μM
DRD1_BOVIN	Q95136	Dopamine D1 Receptor, Bovin	180	0.41	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	114.815362	0.42	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	132	0.42	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	113	0.42	Binding ≤ 1μM
DRD2_BOVIN	P20288	Dopamine D2 Receptor, Bovin	140	0.42	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1000	0.37	Binding ≤ 1μM
DRD2_MOUSE	P61168	Dopamine D2 Receptor, Mouse	290	0.40	Binding ≤ 1μM
DRD2_CHLAE	P52702	Dopamine D2 Receptor, Chlae	254	0.40	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	230	0.40	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	180	0.41	Binding ≤ 1μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	247	0.40	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	10	0.49	Binding ≤ 1μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	247	0.40	Binding ≤ 1μM
DRD5_HUMAN	P21918	Dopamine D5 Receptor, Human	180	0.41	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	190.546072	0.41	Binding ≤ 1μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	14	0.48	Binding ≤ 1μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	1.1	0.55	Binding ≤ 1μM
HRH2_RAT	P25102	Histamine H2 Receptor, Rat	18	0.47	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	18	0.47	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	11.9	0.48	Binding ≤ 1μM
HRH4_RAT	Q91ZY1	Histamine H4 Receptor, Rat	18	0.47	Binding ≤ 1μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	12	0.48	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.98	0.55	Binding ≤ 1μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	2.1	0.53	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	34	0.45	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	46	0.45	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	34	0.45	Binding ≤ 1μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	91	0.43	Binding ≤ 1μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	34	0.45	Binding ≤ 1μM
ACM4_RAT	P08485	Muscarinic Acetylcholine Receptor M4, Rat	91	0.43	Binding ≤ 1μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	34	0.45	Binding ≤ 1μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	697	0.37	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	111	0.42	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	140	0.42	Binding ≤ 1μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	210	0.41	Binding ≤ 1μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	210	0.41	Binding ≤ 1μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	210	0.41	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1.8	0.53	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	12	0.48	Binding ≤ 1μM
5HT2A_BOVIN	Q75Z89	Serotonin 2a (5-HT2a) Receptor, Bovin	3	0.52	Binding ≤ 1μM
5HT2A_MOUSE	P35363	Serotonin 2a (5-HT2a) Receptor, Mouse	28	0.46	Binding ≤ 1μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	12	0.48	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	1.8	0.53	Binding ≤ 1μM
5HT2B_MOUSE	Q02152	Serotonin 2b (5-HT2b) Receptor, Mouse	28	0.46	Binding ≤ 1μM
5HT2C_MOUSE	P34968	Serotonin 2c (5-HT2c) Receptor, Mouse	28	0.46	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	1.8	0.53	Binding ≤ 1μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	10	0.49	Binding ≤ 1μM
5HT3A_MOUSE	P23979	Serotonin 3a (5-HT3a) Receptor, Mouse	32	0.46	Binding ≤ 1μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	53	0.44	Binding ≤ 1μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	53	0.44	Binding ≤ 1μM
5HT5A_HUMAN	P47898	Serotonin 5a (5-HT5a) Receptor, Human	1000	0.37	Binding ≤ 1μM
5HT6R_HUMAN	P50406	Serotonin 6 (5-HT6) Receptor, Human	10	0.49	Binding ≤ 1μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	39.8107171	0.45	Binding ≤ 1μM
5HT7R_RAT	P32305	Serotonin 7 (5-HT7) Receptor, Rat	6.3	0.50	Binding ≤ 1μM
Q63380_RAT	Q63380	Transporter, Rat	390	0.39	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	156	0.41	Binding ≤ 10μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1.4	0.54	Binding ≤ 10μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	17	0.47	Binding ≤ 10μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	160	0.41	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	11	0.48	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	11	0.48	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	17	0.47	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	11	0.48	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	17	0.47	Binding ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	160	0.41	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	128	0.42	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	128	0.42	Binding ≤ 10μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	160	0.41	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	160	0.41	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	128	0.42	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	114.815362	0.42	Binding ≤ 10μM
DRD1_BOVIN	Q95136	Dopamine D1 Receptor, Bovin	180	0.41	Binding ≤ 10μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	132	0.42	Binding ≤ 10μM
DRD1_PIG	P50130	Dopamine D1 Receptor, Pig	420	0.39	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	113	0.42	Binding ≤ 10μM
DRD2_BOVIN	P20288	Dopamine D2 Receptor, Bovin	140	0.42	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1000	0.37	Binding ≤ 10μM
DRD2_MOUSE	P61168	Dopamine D2 Receptor, Mouse	290	0.40	Binding ≤ 10μM
DRD2_CHLAE	P52702	Dopamine D2 Receptor, Chlae	254	0.40	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	230	0.40	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	180	0.41	Binding ≤ 10μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	247	0.40	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	10	0.49	Binding ≤ 10μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	247	0.40	Binding ≤ 10μM
DRD5_HUMAN	P21918	Dopamine D5 Receptor, Human	180	0.41	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	190.546072	0.41	Binding ≤ 10μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	14	0.48	Binding ≤ 10μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	1.1	0.55	Binding ≤ 10μM
HRH2_RAT	P25102	Histamine H2 Receptor, Rat	18	0.47	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	18	0.47	Binding ≤ 10μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	11.9	0.48	Binding ≤ 10μM
HRH4_RAT	Q91ZY1	Histamine H4 Receptor, Rat	18	0.47	Binding ≤ 10μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	12	0.48	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.98	0.55	Binding ≤ 10μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	2.1	0.53	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	34	0.45	Binding ≤ 10μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	46	0.45	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	34	0.45	Binding ≤ 10μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	91	0.43	Binding ≤ 10μM
ACM4_RAT	P08485	Muscarinic Acetylcholine Receptor M4, Rat	91	0.43	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	34	0.45	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	34	0.45	Binding ≤ 10μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	697	0.37	Binding ≤ 10μM
5HT1A_MOUSE	Q64264	Serotonin 1a (5-HT1a) Receptor, Mouse	2000	0.35	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	1010	0.36	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	140	0.42	Binding ≤ 10μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	210	0.41	Binding ≤ 10μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	210	0.41	Binding ≤ 10μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	210	0.41	Binding ≤ 10μM
5HT2A_BOVIN	Q75Z89	Serotonin 2a (5-HT2a) Receptor, Bovin	3	0.52	Binding ≤ 10μM
5HT2A_MOUSE	P35363	Serotonin 2a (5-HT2a) Receptor, Mouse	28	0.46	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1.8	0.53	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	12	0.48	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	12	0.48	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	1.8	0.53	Binding ≤ 10μM
5HT2B_MOUSE	Q02152	Serotonin 2b (5-HT2b) Receptor, Mouse	28	0.46	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	1.8	0.53	Binding ≤ 10μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	10	0.49	Binding ≤ 10μM
5HT2C_MOUSE	P34968	Serotonin 2c (5-HT2c) Receptor, Mouse	28	0.46	Binding ≤ 10μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	53	0.44	Binding ≤ 10μM
5HT3A_MOUSE	P23979	Serotonin 3a (5-HT3a) Receptor, Mouse	32	0.46	Binding ≤ 10μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	53	0.44	Binding ≤ 10μM
5HT5A_HUMAN	P47898	Serotonin 5a (5-HT5a) Receptor, Human	1000	0.37	Binding ≤ 10μM
5HT6R_HUMAN	P50406	Serotonin 6 (5-HT6) Receptor, Human	10	0.49	Binding ≤ 10μM
5HT7R_RAT	P32305	Serotonin 7 (5-HT7) Receptor, Rat	6.3	0.50	Binding ≤ 10μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	39.8107171	0.45	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	3900	0.33	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	8500	0.31	Binding ≤ 10μM
Q63380_RAT	Q63380	Transporter, Rat	390	0.39	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	191	0.41	Functional ≤ 10μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	631	0.38	Functional ≤ 10μM
Z102275	Z102275	Hypothalamus	10	0.49	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	3981.07171	0.33	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	7.55	-7.08	1	4	0	35	326.831	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	8.88	-23.43	2	4	1	36	327.839	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	11.23	-89.99	3	4	2	38	328.847	1	↓ MOL2 SDF SMILES Flexibase

2557947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AG-490 AG-490

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2000	0.36	Binding ≤ 10μM
JAK1-1-E	Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3380	0.35	Binding ≤ 10μM
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	10000	0.32	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	3500	0.35	Functional ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	3500	0.35	Functional ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	5584	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	100	0.45	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	100	0.45	Binding ≤ 10μM
JAK1_HUMAN	P23458	Tyrosine-protein Kinase JAK1, Human	3380	0.35	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	3500	0.35	Functional ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	5584	0.33	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	3500	0.35	Functional ≤ 10μM
Z80951	Z80951	NIH3T3 (Fibroblasts)	3500	0.35	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.32	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	3.02	-11.13	3	5	0	93	294.31	4	↓ MOL2 SDF SMILES Flexibase

2000919

Analogs

4982

Draw Identity 99% 90% 80% 70%

Popular Name: Rolipram Rolipram

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
O77823-1-E	Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic	Eukaryotes	740	0.43	Binding ≤ 10μM
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	800	0.43	Binding ≤ 10μM
PDE4A-1-E	Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic	Eukaryotes	740	0.43	Binding ≤ 10μM
PDE4A-1-E	Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	0.41	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic	Eukaryotes	930	0.42	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.41	Binding ≤ 10μM
PDE4C-1-E	Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
PDE4C-1-E	Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.41	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	930	0.42	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.41	Binding ≤ 10μM
Q864F1-1-E	Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	720	0.43	Binding ≤ 10μM
Q8VBU5-1-E	Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic	Eukaryotes	625	0.43	Functional ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 1), Eukaryotic	Eukaryotes	6500	0.36	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other	Other	150	0.48	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	7	0.57	Binding ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other	Other	880	0.42	Functional ≤ 10μM
Z100489-1-O	Eosinophils (Eosinophils) (cluster #1 Of 1), Other	Other	6500	0.36	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	340	0.45	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	660	0.43	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	4	0.59	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	40	0.52	Functional ≤ 10μM
Z80566-1-O	U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other	Other	1230	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	150	0.48	Binding ≤ 1μM
PDE1A_BOVIN	P14100	Phosphodiesterase 1A, Bovin	800	0.43	Binding ≤ 1μM
PDE4A_MOUSE	O89084	Phosphodiesterase 4A, Mouse	4	0.59	Binding ≤ 1μM
O77823_PIG	O77823	Phosphodiesterase 4A, Pig	100	0.49	Binding ≤ 1μM
PDE4A_RAT	P54748	Phosphodiesterase 4A, Rat	0.1	0.70	Binding ≤ 1μM
PDE4A_HUMAN	P27815	Phosphodiesterase 4A, Human	1.6	0.62	Binding ≤ 1μM
PDE4B_RAT	P14646	Phosphodiesterase 4B, Rat	0.1	0.70	Binding ≤ 1μM
Q8VBU5_MOUSE	Q8VBU5	Phosphodiesterase 4B, Mouse	4	0.59	Binding ≤ 1μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	1.6	0.62	Binding ≤ 1μM
PDE4C_RAT	P14644	Phosphodiesterase 4C, Rat	0.1	0.70	Binding ≤ 1μM
PDE4C_MOUSE	Q3UEI1	Phosphodiesterase 4C, Mouse	4	0.59	Binding ≤ 1μM
PDE4C_HUMAN	Q08493	Phosphodiesterase 4C, Human	1.6	0.62	Binding ≤ 1μM
PDE4D_RAT	P14270	Phosphodiesterase 4D, Rat	0.1	0.70	Binding ≤ 1μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	1.6	0.62	Binding ≤ 1μM
PDE4D_MOUSE	Q01063	Phosphodiesterase 4D, Mouse	4	0.59	Binding ≤ 1μM
Q864F1_PIG	Q864F1	Phosphodiesterase 5, Pig	720	0.43	Binding ≤ 1μM
Z50597	Z50597	Rattus Norvegicus	2	0.61	Binding ≤ 1μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	150	0.48	Binding ≤ 10μM
PDE1A_BOVIN	P14100	Phosphodiesterase 1A, Bovin	800	0.43	Binding ≤ 10μM
O77823_PIG	O77823	Phosphodiesterase 4A, Pig	100	0.49	Binding ≤ 10μM
PDE4A_RAT	P54748	Phosphodiesterase 4A, Rat	0.1	0.70	Binding ≤ 10μM
PDE4A_HUMAN	P27815	Phosphodiesterase 4A, Human	1400	0.41	Binding ≤ 10μM
PDE4A_MOUSE	O89084	Phosphodiesterase 4A, Mouse	4	0.59	Binding ≤ 10μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	1400	0.41	Binding ≤ 10μM
PDE4B_RAT	P14646	Phosphodiesterase 4B, Rat	0.1	0.70	Binding ≤ 10μM
Q8VBU5_MOUSE	Q8VBU5	Phosphodiesterase 4B, Mouse	4	0.59	Binding ≤ 10μM
PDE4C_HUMAN	Q08493	Phosphodiesterase 4C, Human	1400	0.41	Binding ≤ 10μM
PDE4C_RAT	P14644	Phosphodiesterase 4C, Rat	0.1	0.70	Binding ≤ 10μM
PDE4C_MOUSE	Q3UEI1	Phosphodiesterase 4C, Mouse	4	0.59	Binding ≤ 10μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	1400	0.41	Binding ≤ 10μM
PDE4D_MOUSE	Q01063	Phosphodiesterase 4D, Mouse	4	0.59	Binding ≤ 10μM
PDE4D_RAT	P14270	Phosphodiesterase 4D, Rat	0.1	0.70	Binding ≤ 10μM
Q864F1_PIG	Q864F1	Phosphodiesterase 5, Pig	720	0.43	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	2	0.61	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	160	0.48	Functional ≤ 10μM
Z100489	Z100489	Eosinophils (Eosinophils)	3000	0.39	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	225	0.47	Functional ≤ 10μM
Z50592	Z50592	Oryctolagus Cuniculus	4	0.59	Functional ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	160	0.48	Functional ≤ 10μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	625	0.43	Functional ≤ 10μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	1100	0.42	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	250	0.46	Functional ≤ 10μM
Z80566	Z80566	U-937 (Histiocytic Lymphoma Cells)	1100	0.42	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	5.44	-11.23	1	4	0	48	275.348	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.85	2.11	-7.58	1	4	0	51	275.348	4	↓ MOL2 SDF SMILES Flexibase

4982

Analogs

2000919

Draw Identity 99% 90% 80% 70%

Popular Name: Rolipram Rolipram

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
O77823-1-E	Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic	Eukaryotes	740	0.43	Binding ≤ 10μM
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	800	0.43	Binding ≤ 10μM
PDE4A-1-E	Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic	Eukaryotes	740	0.43	Binding ≤ 10μM
PDE4A-1-E	Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.52	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic	Eukaryotes	930	0.42	Binding ≤ 10μM
PDE4C-1-E	Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
PDE4C-1-E	Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic	Eukaryotes	3690	0.38	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	622	0.43	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	930	0.42	Binding ≤ 10μM
Q864F1-1-E	Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	720	0.43	Binding ≤ 10μM
Q8VBU5-1-E	Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic	Eukaryotes	625	0.43	Functional ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 1), Eukaryotic	Eukaryotes	6500	0.36	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other	Other	150	0.48	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	7	0.57	Binding ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other	Other	880	0.42	Functional ≤ 10μM
Z100489-1-O	Eosinophils (Eosinophils) (cluster #1 Of 1), Other	Other	6500	0.36	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	340	0.45	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	660	0.43	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	4	0.59	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	40	0.52	Functional ≤ 10μM
Z80566-1-O	U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other	Other	1230	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	150	0.48	Binding ≤ 1μM
PDE1A_BOVIN	P14100	Phosphodiesterase 1A, Bovin	800	0.43	Binding ≤ 1μM
PDE4A_MOUSE	O89084	Phosphodiesterase 4A, Mouse	4	0.59	Binding ≤ 1μM
O77823_PIG	O77823	Phosphodiesterase 4A, Pig	100	0.49	Binding ≤ 1μM
PDE4A_RAT	P54748	Phosphodiesterase 4A, Rat	0.1	0.70	Binding ≤ 1μM
PDE4A_HUMAN	P27815	Phosphodiesterase 4A, Human	162	0.48	Binding ≤ 1μM
PDE4B_RAT	P14646	Phosphodiesterase 4B, Rat	0.1	0.70	Binding ≤ 1μM
Q8VBU5_MOUSE	Q8VBU5	Phosphodiesterase 4B, Mouse	4	0.59	Binding ≤ 1μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	231	0.46	Binding ≤ 1μM
PDE4C_RAT	P14644	Phosphodiesterase 4C, Rat	0.1	0.70	Binding ≤ 1μM
PDE4C_MOUSE	Q3UEI1	Phosphodiesterase 4C, Mouse	4	0.59	Binding ≤ 1μM
PDE4C_HUMAN	Q08493	Phosphodiesterase 4C, Human	1.6	0.62	Binding ≤ 1μM
PDE4D_RAT	P14270	Phosphodiesterase 4D, Rat	0.1	0.70	Binding ≤ 1μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	622	0.43	Binding ≤ 1μM
PDE4D_MOUSE	Q01063	Phosphodiesterase 4D, Mouse	4	0.59	Binding ≤ 1μM
Q864F1_PIG	Q864F1	Phosphodiesterase 5, Pig	720	0.43	Binding ≤ 1μM
Z50597	Z50597	Rattus Norvegicus	2	0.61	Binding ≤ 1μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	150	0.48	Binding ≤ 10μM
PDE1A_BOVIN	P14100	Phosphodiesterase 1A, Bovin	800	0.43	Binding ≤ 10μM
O77823_PIG	O77823	Phosphodiesterase 4A, Pig	100	0.49	Binding ≤ 10μM
PDE4A_RAT	P54748	Phosphodiesterase 4A, Rat	0.1	0.70	Binding ≤ 10μM
PDE4A_HUMAN	P27815	Phosphodiesterase 4A, Human	1600	0.41	Binding ≤ 10μM
PDE4A_MOUSE	O89084	Phosphodiesterase 4A, Mouse	4	0.59	Binding ≤ 10μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	1600	0.41	Binding ≤ 10μM
PDE4B_RAT	P14646	Phosphodiesterase 4B, Rat	0.1	0.70	Binding ≤ 10μM
Q8VBU5_MOUSE	Q8VBU5	Phosphodiesterase 4B, Mouse	4	0.59	Binding ≤ 10μM
PDE4C_HUMAN	Q08493	Phosphodiesterase 4C, Human	1600	0.41	Binding ≤ 10μM
PDE4C_RAT	P14644	Phosphodiesterase 4C, Rat	0.1	0.70	Binding ≤ 10μM
PDE4C_MOUSE	Q3UEI1	Phosphodiesterase 4C, Mouse	4	0.59	Binding ≤ 10μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	1600	0.41	Binding ≤ 10μM
PDE4D_MOUSE	Q01063	Phosphodiesterase 4D, Mouse	4	0.59	Binding ≤ 10μM
PDE4D_RAT	P14270	Phosphodiesterase 4D, Rat	0.1	0.70	Binding ≤ 10μM
Q864F1_PIG	Q864F1	Phosphodiesterase 5, Pig	720	0.43	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	2	0.61	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	160	0.48	Functional ≤ 10μM
Z100489	Z100489	Eosinophils (Eosinophils)	3000	0.39	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	225	0.47	Functional ≤ 10μM
Z50592	Z50592	Oryctolagus Cuniculus	4	0.59	Functional ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	160	0.48	Functional ≤ 10μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	625	0.43	Functional ≤ 10μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	1100	0.42	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	250	0.46	Functional ≤ 10μM
Z80566	Z80566	U-937 (Histiocytic Lymphoma Cells)	1100	0.42	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	5.43	-11.26	1	4	0	48	275.348	4	↓ MOL2 SDF SMILES Flexibase

1420826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PD 98059 PD 98059

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK01-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.39	Binding ≤ 10μM
MP2K1-3-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	2800	0.39	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1000	0.42	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	1000	0.42	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	1000	0.42	Binding ≤ 10μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	2000	0.40	Binding ≤ 10μM
MK01_HUMAN	P28482	MAP Kinase ERK2, Human	2800	0.39	Binding ≤ 10μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	2800	0.39	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	5.85	-10.31	2	4	0	65	267.284	2	↓ MOL2 SDF SMILES Flexibase

3941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LUZINDOLE LUZINDOLE

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1606	0.37	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1606	0.37	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1606	0.37	Binding ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	2100	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	603	0.40	Binding ≤ 1μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	44.7	0.47	Binding ≤ 1μM
MTR1A_HUMAN	P48039	Melatonin Receptor 1A, Human	603	0.40	Binding ≤ 10μM
MTR1A_CHICK	P49285	Melatonin Receptor 1A, Chick	1606	0.37	Binding ≤ 10μM
MTR1B_CHICK	P51050	Melatonin Receptor 1B, Chick	1606	0.37	Binding ≤ 10μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	44.7	0.47	Binding ≤ 10μM
MTR1C_CHICK	P49288	Melatonin Receptor 1C, Chick	1606	0.37	Binding ≤ 10μM
Z81346	Z81346	Melanophores (Melanophore Cells)	2100	0.36	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	8.44	-12.45	2	3	0	45	292.382	5	↓ MOL2 SDF SMILES Flexibase

537931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Loratadine Loratadine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	414	0.33	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	6770	0.27	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	173	0.35	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	5012	0.27	Functional ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	9000	0.26	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	290	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	169.824365	0.35	Binding ≤ 1μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	290	0.34	Binding ≤ 1μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	350	0.33	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	169.824365	0.35	Binding ≤ 10μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	350	0.33	Binding ≤ 10μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	290	0.34	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	290	0.34	Functional ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	173	0.35	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.26	Functional ≤ 10μM
Z50466	Z50466	Trypanosoma Cruzi	9000	0.26	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.58	12.09	-8.52	0	4	0	42	382.891	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.58	12.29	-40.63	1	4	1	44	383.899	2	↓ MOL2 SDF SMILES Flexibase

13156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Lamotrigine Lamotrigine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN2A_HUMAN	Q99250	Sodium Channel Protein Type II Alpha Subunit, Human	10000	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	4.34	-11.23	4	5	0	91	256.096	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	4.52	-30.43	5	5	1	92	257.104	1	↓ MOL2 SDF SMILES Flexibase

9230249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Zardaverine Zardaverine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic	Eukaryotes	110	0.51	Binding ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	110	0.51	Binding ≤ 10μM
PDE4A-1-E	Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic	Eukaryotes	210	0.49	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.45	Binding ≤ 10μM
PDE4C-1-E	Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.45	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	110	0.51	Binding ≤ 1μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	110	0.51	Binding ≤ 1μM
PDE4A_RAT	P54748	Phosphodiesterase 4A, Rat	210	0.49	Binding ≤ 1μM
PDE4A_HUMAN	P27815	Phosphodiesterase 4A, Human	800	0.45	Binding ≤ 1μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	800	0.45	Binding ≤ 1μM
PDE4B_RAT	P14646	Phosphodiesterase 4B, Rat	210	0.49	Binding ≤ 1μM
PDE4C_RAT	P14644	Phosphodiesterase 4C, Rat	210	0.49	Binding ≤ 1μM
PDE4C_HUMAN	Q08493	Phosphodiesterase 4C, Human	800	0.45	Binding ≤ 1μM
PDE4D_RAT	P14270	Phosphodiesterase 4D, Rat	210	0.49	Binding ≤ 1μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	390	0.47	Binding ≤ 1μM
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	110	0.51	Binding ≤ 10μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	110	0.51	Binding ≤ 10μM
PDE4A_RAT	P54748	Phosphodiesterase 4A, Rat	210	0.49	Binding ≤ 10μM
PDE4A_HUMAN	P27815	Phosphodiesterase 4A, Human	800	0.45	Binding ≤ 10μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	800	0.45	Binding ≤ 10μM
PDE4B_RAT	P14646	Phosphodiesterase 4B, Rat	210	0.49	Binding ≤ 10μM
PDE4C_HUMAN	Q08493	Phosphodiesterase 4C, Human	800	0.45	Binding ≤ 10μM
PDE4C_RAT	P14644	Phosphodiesterase 4C, Rat	210	0.49	Binding ≤ 10μM
PDE4D_RAT	P14270	Phosphodiesterase 4D, Rat	210	0.49	Binding ≤ 10μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	390	0.47	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	3.07	-12.5	1	5	0	64	268.219	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	1.22	-48.8	0	5	-1	67	267.211	4	↓ MOL2 SDF SMILES Flexibase

52957434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Olanzapine Olanzapine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	610	0.40	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.51	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
5HT6R-2-E	Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	6	0.52	Binding ≤ 10μM
5HT7R-2-E	Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	365	0.41	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	68	0.46	Binding ≤ 10μM
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	68	0.46	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	68	0.46	Binding ≤ 10μM
ACM4-3-E	Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic	Eukaryotes	68	0.46	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	68	0.46	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2870	0.35	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2870	0.35	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2870	0.35	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	52	0.46	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	54	0.46	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	50	0.46	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	6740	0.33	Binding ≤ 10μM
Q63380-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.36	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	958	0.38	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.53	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 24), Eukaryotic	Eukaryotes	69	0.46	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	88	0.45	Binding ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	10	0.51	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	14.6	0.50	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	14	0.50	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	14	0.50	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	14	0.50	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	140	0.44	Binding ≤ 1μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	140	0.44	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	140	0.44	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	10	0.51	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	118	0.44	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	15.7	0.50	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	17	0.49	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	39	0.47	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	39	0.47	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	173	0.43	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	181	0.43	Binding ≤ 1μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	1.2	0.57	Binding ≤ 1μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	0.3	0.61	Binding ≤ 1μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	22	0.49	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	2.1	0.55	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	26	0.48	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	26	0.48	Binding ≤ 1μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	26	0.48	Binding ≤ 1μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	26	0.48	Binding ≤ 1μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	958	0.38	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	610	0.40	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	12	0.50	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	1.9	0.55	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	12	0.50	Binding ≤ 1μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	10	0.51	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	12	0.50	Binding ≤ 1μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	10	0.51	Binding ≤ 1μM
5HT6R_HUMAN	P50406	Serotonin 6 (5-HT6) Receptor, Human	10	0.51	Binding ≤ 1μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	365	0.41	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	14.6	0.50	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	14	0.50	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	14	0.50	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	14	0.50	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	2870	0.35	Binding ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	140	0.44	Binding ≤ 10μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	140	0.44	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	2870	0.35	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	140	0.44	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	2870	0.35	Binding ≤ 10μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	10	0.51	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	118	0.44	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	17	0.49	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	15.7	0.50	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	39	0.47	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	39	0.47	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	173	0.43	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	181	0.43	Binding ≤ 10μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	1.2	0.57	Binding ≤ 10μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	0.3	0.61	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	2.1	0.55	Binding ≤ 10μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	22	0.49	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	26	0.48	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	26	0.48	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	26	0.48	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	26	0.48	Binding ≤ 10μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	958	0.38	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	610	0.40	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	2100	0.36	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	1.9	0.55	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	12	0.50	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	10	0.51	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	12	0.50	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	12	0.50	Binding ≤ 10μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	10	0.51	Binding ≤ 10μM
5HT6R_HUMAN	P50406	Serotonin 6 (5-HT6) Receptor, Human	10	0.51	Binding ≤ 10μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	365	0.41	Binding ≤ 10μM
Q63380_RAT	Q63380	Transporter, Rat	2000	0.36	Binding ≤ 10μM
Z50594	Z50594	Mus Musculus	10	0.51	Functional ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	4	0.53	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	6.89	-8.12	1	4	0	35	312.442	1	↓ MOL2 SDF SMILES Flexibase

4097406

Analogs

4097407
5820248
39953570
1530831
1530832

Draw Identity 99% 90% 80% 70%

Popular Name: CANNABIDIOL CANNABIDIOL

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1-2-E	Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic	Eukaryotes	1265	0.36	Binding ≤ 10μM
CNR1-2-E	Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic	Eukaryotes	1265	0.36	Binding ≤ 10μM
CNR1-2-E	Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic	Eukaryotes	2400	0.34	Binding ≤ 10μM
CNR2-3-E	Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	230	0.40	Binding ≤ 10μM
CNR2-3-E	Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	230	0.40	Binding ≤ 10μM
CNR2-3-E	Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	10000	0.30	Binding ≤ 10μM
GPR55-1-E	G-protein Coupled Receptor 55 (cluster #1 Of 1), Eukaryotic	Eukaryotes	445	0.39	Binding ≤ 10μM
TRPA1-3-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 6), Eukaryotic	Eukaryotes	96	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	230	0.40	Binding ≤ 1μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	230	0.40	Binding ≤ 1μM
GPR55_HUMAN	Q9Y2T6	G-protein Coupled Receptor 55, Human	445	0.39	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1265	0.36	Binding ≤ 10μM
CNR1_HUMAN	P21554	Cannabinoid CB1 Receptor, Human	2400	0.34	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	230	0.40	Binding ≤ 10μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	10000	0.30	Binding ≤ 10μM
GPR55_HUMAN	Q9Y2T6	G-protein Coupled Receptor 55, Human	445	0.39	Binding ≤ 10μM
TRPA1_RAT	Q6RI86	Transient Receptor Potential Cation Channel Subfamily A Member 1, Rat	96	0.43	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.14	0.62	-3.91	2	2	0	40	314.469	6	↓ MOL2 SDF SMILES Flexibase

3794575

Analogs

3996025

Draw Identity 99% 90% 80% 70%

Popular Name: GR 79236 GR 79236

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.23	-13.5	-17.5	5	10	0	145	351.363	4	↓ MOL2 SDF SMILES Flexibase

598361

Analogs

3784136

Draw Identity 99% 90% 80% 70%

Popular Name: GYKI 53655 GYKI 53655

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1-1-E	Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.32	Functional ≤ 10μM
GRIA2-1-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.32	Functional ≤ 10μM
GRIA3-1-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.32	Functional ≤ 10μM
GRIA4-1-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1_RAT	P19490	Glutamate Receptor Ionotropic, AMPA 1, Rat	1000	0.32	Functional ≤ 10μM
GRIA2_RAT	P19491	Glutamate Receptor Ionotropic, AMPA 2, Rat	1000	0.32	Functional ≤ 10μM
GRIA3_RAT	P19492	Glutamate Receptor Ionotropic, AMPA 3, Rat	1000	0.32	Functional ≤ 10μM
GRIA4_RAT	P19493	Glutamate Receptor Ionotropic, AMPA 4, Rat	1000	0.32	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	-2.64	-11.74	3	7	0	89	352.394	1	↓ MOL2 SDF SMILES Flexibase

3784136

Analogs

598361

Draw Identity 99% 90% 80% 70%

Popular Name: GYKI 53655 GYKI 53655

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1-1-E	Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.32	Functional ≤ 10μM
GRIA2-1-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.32	Functional ≤ 10μM
GRIA3-1-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.32	Functional ≤ 10μM
GRIA4-1-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1_RAT	P19490	Glutamate Receptor Ionotropic, AMPA 1, Rat	1000	0.32	Functional ≤ 10μM
GRIA2_RAT	P19491	Glutamate Receptor Ionotropic, AMPA 2, Rat	1000	0.32	Functional ≤ 10μM
GRIA3_RAT	P19492	Glutamate Receptor Ionotropic, AMPA 3, Rat	1000	0.32	Functional ≤ 10μM
GRIA4_RAT	P19493	Glutamate Receptor Ionotropic, AMPA 4, Rat	1000	0.32	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	-2.67	-11.77	3	7	0	89	352.394	1	↓ MOL2 SDF SMILES Flexibase

14951176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SB202190 SB202190

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACV1B-1-E	Activin Receptor Type-1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	950	0.34	Binding ≤ 10μM
ADCK4-1-E	Uncharacterized AarF Domain-containing Protein Kinase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4900	0.30	Binding ≤ 10μM
AVR2B-1-E	Activin Receptor Type-2B (cluster #1 Of 1), Eukaryotic	Eukaryotes	4800	0.30	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	620	0.35	Binding ≤ 10μM
CTRO-1-E	Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	510	0.35	Binding ≤ 10μM
DDR1-1-E	Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.33	Binding ≤ 10μM
DDR2-1-E	Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.32	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	910	0.34	Binding ≤ 10μM
EPHA6-1-E	Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.32	Binding ≤ 10μM
FRK-1-E	Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.29	Binding ≤ 10μM
GAK-1-E	Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	0.35	Binding ≤ 10μM
GSK3B-1-E	Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic	Eukaryotes	2700	0.31	Binding ≤ 10μM
KAPCA-1-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	1700	0.32	Binding ≤ 10μM
KAPCB-1-E	CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	530	0.35	Binding ≤ 10μM
KC1AL-1-E	Casein Kinase I Isoform Alpha-like (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.32	Binding ≤ 10μM
KC1D-1-E	Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	59	0.40	Binding ≤ 10μM
KC1E-1-E	Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic	Eukaryotes	400	0.36	Binding ≤ 10μM
KS6A1-1-E	Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	170	0.38	Binding ≤ 10μM
KS6A6-1-E	Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	270	0.37	Binding ≤ 10μM
LATS2-1-E	Serine/threonine-protein Kinase LATS2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.32	Binding ≤ 10μM
MK08-1-E	Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic	Eukaryotes	3100	0.31	Binding ≤ 10μM
MK09-1-E	C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	210	0.37	Binding ≤ 10μM
MK10-2-E	C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	51	0.41	Binding ≤ 10μM
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.40	Binding ≤ 10μM
MK12-1-E	MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	9400	0.28	Binding ≤ 10μM
MK13-1-E	MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.40	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.45	Binding ≤ 10μM
MP2K2-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9600	0.28	Binding ≤ 10μM
MRCKB-1-E	Serine/threonine-protein Kinase MRCK Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	4200	0.30	Binding ≤ 10μM
MRCKG-1-E	Serine/threonine-protein Kinase MRCK Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	640	0.35	Binding ≤ 10μM
NLK-1-E	Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.42	Binding ≤ 10μM
PTK6-1-E	Tyrosine-protein Kinase BRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.29	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.32	Binding ≤ 10μM
RIPK2-1-E	Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.36	Binding ≤ 10μM
SLK-1-E	Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.31	Binding ≤ 10μM
ST32B-1-E	Serine/threonine-protein Kinase 32B (cluster #1 Of 1), Eukaryotic	Eukaryotes	4900	0.30	Binding ≤ 10μM
STK36-1-E	Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic	Eukaryotes	790	0.34	Binding ≤ 10μM
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	4900	0.30	Binding ≤ 10μM
TNIK-1-E	TRAF2- And NCK-interacting Kinase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1600	0.32	Binding ≤ 10μM
TTK-1-E	Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic	Eukaryotes	4500	0.30	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	50	0.41	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other	Other	50	0.41	Functional ≤ 10μM
Z102116-1-O	Toxoplasma Gondii RH (cluster #1 Of 2), Other	Other	5000	0.30	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.29	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	1000	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACV1B_HUMAN	P36896	Activin Receptor Type-1B, Human	950	0.34	Binding ≤ 1μM
MK09_HUMAN	P45984	C-Jun N-terminal Kinase 2, Human	120	0.39	Binding ≤ 1μM
MK10_HUMAN	P53779	C-Jun N-terminal Kinase 3, Human	42	0.41	Binding ≤ 1μM
KAPCB_HUMAN	P22694	CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human	530	0.35	Binding ≤ 1μM
KC1D_HUMAN	P48730	Casein Kinase I Delta, Human	59	0.40	Binding ≤ 1μM
KC1E_HUMAN	P49674	Casein Kinase I Epsilon, Human	170	0.38	Binding ≤ 1μM
CTRO_HUMAN	O14578	Citron Rho-interacting Kinase, Human	510	0.35	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	210	0.37	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	13	0.44	Binding ≤ 1μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	100	0.39	Binding ≤ 1μM
MK13_HUMAN	O15264	MAP Kinase P38 Delta, Human	80	0.40	Binding ≤ 1μM
MK12_HUMAN	P53778	MAP Kinase P38 Gamma, Human	80	0.40	Binding ≤ 1μM
KS6A1_HUMAN	Q15418	Ribosomal Protein S6 Kinase Alpha 1, Human	170	0.38	Binding ≤ 1μM
KS6A6_HUMAN	Q9UK32	Ribosomal Protein S6 Kinase Alpha 6, Human	270	0.37	Binding ≤ 1μM
NLK_HUMAN	Q9UBE8	Serine/threonine Protein Kinase NLK, Human	28	0.42	Binding ≤ 1μM
STK36_HUMAN	Q9NRP7	Serine/threonine-protein Kinase 36, Human	790	0.34	Binding ≤ 1μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	620	0.35	Binding ≤ 1μM
GAK_HUMAN	O14976	Serine/threonine-protein Kinase GAK, Human	53	0.41	Binding ≤ 1μM
MRCKG_HUMAN	Q6DT37	Serine/threonine-protein Kinase MRCK Gamma, Human	640	0.35	Binding ≤ 1μM
RIPK2_HUMAN	O43353	Serine/threonine-protein Kinase RIPK2, Human	150	0.38	Binding ≤ 1μM
ACV1B_HUMAN	P36896	Activin Receptor Type-1B, Human	950	0.34	Binding ≤ 10μM
AVR2B_HUMAN	Q13705	Activin Receptor Type-2B, Human	4800	0.30	Binding ≤ 10μM
MK08_HUMAN	P45983	C-Jun N-terminal Kinase 1, Human	2400	0.31	Binding ≤ 10μM
MK09_HUMAN	P45984	C-Jun N-terminal Kinase 2, Human	120	0.39	Binding ≤ 10μM
MK10_HUMAN	P53779	C-Jun N-terminal Kinase 3, Human	42	0.41	Binding ≤ 10μM
KAPCA_HUMAN	P17612	CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human	1700	0.32	Binding ≤ 10μM
KAPCB_HUMAN	P22694	CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human	530	0.35	Binding ≤ 10μM
KC1D_HUMAN	P48730	Casein Kinase I Delta, Human	59	0.40	Binding ≤ 10μM
KC1E_HUMAN	P49674	Casein Kinase I Epsilon, Human	170	0.38	Binding ≤ 10μM
KC1AL_HUMAN	Q8N752	Casein Kinase I Isoform Alpha-like, Human	1900	0.32	Binding ≤ 10μM
CTRO_HUMAN	O14578	Citron Rho-interacting Kinase, Human	510	0.35	Binding ≤ 10μM
DDR2_HUMAN	Q16832	Discoidin Domain-containing Receptor 2, Human	1600	0.32	Binding ≤ 10μM
MP2K2_HUMAN	P36507	Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human	9600	0.28	Binding ≤ 10μM
TTK_HUMAN	P33981	Dual Specificity Protein Kinase TTK, Human	4500	0.30	Binding ≤ 10μM
EPHA6_HUMAN	Q9UF33	Ephrin Type-A Receptor 6, Human	2200	0.32	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	1100	0.33	Binding ≤ 10μM
DDR1_HUMAN	Q08345	Epithelial Discoidin Domain-containing Receptor 1, Human	1100	0.33	Binding ≤ 10μM
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	2700	0.31	Binding ≤ 10μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	13	0.44	Binding ≤ 10μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	100	0.39	Binding ≤ 10μM
MK13_HUMAN	O15264	MAP Kinase P38 Delta, Human	80	0.40	Binding ≤ 10μM
MK12_HUMAN	P53778	MAP Kinase P38 Gamma, Human	3300	0.31	Binding ≤ 10μM
KS6A1_HUMAN	Q15418	Ribosomal Protein S6 Kinase Alpha 1, Human	170	0.38	Binding ≤ 10μM
KS6A6_HUMAN	Q9UK32	Ribosomal Protein S6 Kinase Alpha 6, Human	270	0.37	Binding ≤ 10μM
NLK_HUMAN	Q9UBE8	Serine/threonine Protein Kinase NLK, Human	28	0.42	Binding ≤ 10μM
SLK_HUMAN	Q9H2G2	Serine/threonine-protein Kinase 2, Human	3200	0.31	Binding ≤ 10μM
ST32B_HUMAN	Q9NY57	Serine/threonine-protein Kinase 32B, Human	4900	0.30	Binding ≤ 10μM
STK36_HUMAN	Q9NRP7	Serine/threonine-protein Kinase 36, Human	3800	0.30	Binding ≤ 10μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	4800	0.30	Binding ≤ 10μM
GAK_HUMAN	O14976	Serine/threonine-protein Kinase GAK, Human	53	0.41	Binding ≤ 10μM
LATS2_HUMAN	Q9NRM7	Serine/threonine-protein Kinase LATS2, Human	1700	0.32	Binding ≤ 10μM
MRCKB_HUMAN	Q9Y5S2	Serine/threonine-protein Kinase MRCK Beta, Human	4200	0.30	Binding ≤ 10μM
MRCKG_HUMAN	Q6DT37	Serine/threonine-protein Kinase MRCK Gamma, Human	640	0.35	Binding ≤ 10μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	1900	0.32	Binding ≤ 10μM
RIPK2_HUMAN	O43353	Serine/threonine-protein Kinase RIPK2, Human	150	0.38	Binding ≤ 10μM
TNIK_HUMAN	Q9UKE5	TRAF2- And NCK-interacting Kinase, Human	10000	0.28	Binding ≤ 10μM
TBA1A_RAT	P68370	Tubulin Alpha-1 Chain, Rat	4900	0.30	Binding ≤ 10μM
PTK6_HUMAN	Q13882	Tyrosine-protein Kinase BRK, Human	3000	0.31	Binding ≤ 10μM
FRK_HUMAN	P42685	Tyrosine-protein Kinase FRK, Human	3100	0.31	Binding ≤ 10μM
ADCK4_HUMAN	Q96D53	Uncharacterized AarF Domain-containing Protein Kinase 4, Human	4900	0.30	Binding ≤ 10μM
LOX5_HUMAN	P09917	Arachidonate 5-lipoxygenase, Human	50	0.41	Functional ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	50	0.41	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	6309.57344	0.29	Functional ≤ 10μM
Z50472	Z50472	Toxoplasma Gondii	1000	0.34	Functional ≤ 10μM
Z102116	Z102116	Toxoplasma Gondii RH	5000	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	8.78	-41.1	2	4	0	62	331.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	9.26	-92.55	3	4	1	63	332.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	7.25	-9.85	2	4	0	62	331.35	3	↓ MOL2 SDF SMILES Flexibase

538646

Analogs

839816

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	2.88	-8.59	1	3	0	38	359.706	3	↓ MOL2 SDF SMILES Flexibase

839816

Analogs

538646

Draw Identity 99% 90% 80% 70%

Popular Name: BMS-204352 BMS-204352

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	2.86	-8.57	1	3	0	38	359.706	3	↓ MOL2 SDF SMILES Flexibase

19537374

Analogs

31554150
31570634
1959

Draw Identity 99% 90% 80% 70%

Popular Name: Piribedil Piribedil

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	7.01	-9.97	0	6	0	51	298.346	3	↓ MOL2 SDF SMILES Flexibase

19632610

Analogs

22057516
22057521
635071

Draw Identity 99% 90% 80% 70%

Popular Name: Felodipine Felodipine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.29	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	1	0.50	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512	Z50512	Cavia Porcellus	1.45	0.49	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	7943.28235	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	9.51	-34.29	0	5	-1	71	383.251	5	↓ MOL2 SDF SMILES Flexibase

19802035

Analogs

22057516
22057521
635071

Draw Identity 99% 90% 80% 70%

Popular Name: Felodipine Felodipine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.29	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	1	0.50	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512	Z50512	Cavia Porcellus	1.45	0.49	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	7943.28235	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	9.51	-34.69	0	5	-1	71	383.251	5	↓ MOL2 SDF SMILES Flexibase

3778381

Analogs

597419

Draw Identity 99% 90% 80% 70%

Popular Name: SDZ-WAG 994 SDZ-WAG 994

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	76	0.38	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	5700	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	76	0.38	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	76	0.38	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	5700	0.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	-8.58	-13.38	3	9	0	114	363.418	5	↓ MOL2 SDF SMILES Flexibase

3803921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Istradefylline Istradefylline

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	3000	0.28	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	5	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	150	0.34	Binding ≤ 1μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	13	0.39	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	2.2	0.43	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	150	0.34	Binding ≤ 10μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	3000	0.28	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	13	0.39	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	2.2	0.43	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	2.1	-14.41	0	8	0	80	384.436	6	↓ MOL2 SDF SMILES Flexibase

6170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SCH 58261 SCH 58261

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	594	0.34	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	37	0.40	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.47	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	12	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	287	0.35	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	357	0.35	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	121	0.37	Binding ≤ 1μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	2.3	0.47	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	0.6	0.50	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	121	0.37	Binding ≤ 10μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	287	0.35	Binding ≤ 10μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	357	0.35	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	1900	0.31	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	0.6	0.50	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	12	0.43	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	12	0.43	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	10.81	-11.79	2	8	0	100	345.366	4	↓ MOL2 SDF SMILES Flexibase

538590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DMP 543 DMP 543

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	830	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50597	Z50597	Rattus Norvegicus	830	0.27	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.21	11.61	-28.27	0	3	0	43	412.439	4	↓ MOL2 SDF SMILES Flexibase

52957104

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	9.46	-8.08	1	5	0	45	395.547	7	↓ MOL2 SDF SMILES Flexibase

52957106

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	437	0.31	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1393	0.28	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1393	0.28	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1393	0.28	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	897	0.29	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	176	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	897	0.29	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	176	0.33	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	15	0.38	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1490	0.28	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	176	0.33	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	15	0.38	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1393	0.28	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	1393	0.28	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	1393	0.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	9	-8.74	1	5	0	45	395.547	7	↓ MOL2 SDF SMILES Flexibase

2379524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CFM 2 CFM 2

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.21	3.46	-10.52	3	6	0	86	311.341	3	↓ MOL2 SDF SMILES Flexibase

22002214

Analogs

512

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	265	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	265	0.46	Binding ≤ 1μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	265	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	5.69	-11.34	1	4	0	45	276.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	7.04	-48.98	1	4	1	43	277.388	3	↓ MOL2 SDF SMILES Flexibase

22002218

Analogs

512

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	265	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	265	0.46	Binding ≤ 1μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	265	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	5.69	-11.35	1	4	0	45	276.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	6.82	-50.27	1	4	1	43	277.388	3	↓ MOL2 SDF SMILES Flexibase

25973757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ISOCLOZAPINE ISOCLOZAPINE

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.50	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.53	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	22	0.47	Binding ≤ 10μM
5HT3B-2-E	Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	22	0.47	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	6	0.50	Binding ≤ 10μM
DRD1-2-E	Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	758	0.37	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	120	0.42	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	758	0.37	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	758	0.37	Binding ≤ 10μM
DRD2-15-E	Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic	Eukaryotes	758	0.37	Binding ≤ 10μM
Z104303-1-O	Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other	Other	55	0.44	Binding ≤ 10μM
Z104304-2-O	Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other	Other	64	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	64	0.44	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	11	0.48	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	34	0.45	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	12.5892541	0.48	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	758	0.37	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	120	0.42	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	110	0.42	Binding ≤ 1μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	758	0.37	Binding ≤ 1μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	758	0.37	Binding ≤ 1μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	20.8929613	0.47	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	6	0.50	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1.77827941	0.53	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	1.77827941	0.53	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	1.77827941	0.53	Binding ≤ 1μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	22	0.47	Binding ≤ 1μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	22	0.47	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	64	0.44	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	11	0.48	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	34	0.45	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	12.5892541	0.48	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	120	0.42	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	758	0.37	Binding ≤ 10μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	758	0.37	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	110	0.42	Binding ≤ 10μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	758	0.37	Binding ≤ 10μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	20.8929613	0.47	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	6	0.50	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1.77827941	0.53	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	1.77827941	0.53	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	1.77827941	0.53	Binding ≤ 10μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	22	0.47	Binding ≤ 10μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	22	0.47	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	7.56	-6.67	1	4	0	35	326.831	1	↓ MOL2 SDF SMILES Flexibase

75086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AEG 3482 AEG 3482

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	1	-13.69	2	6	0	90	280.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	1.48	-36.6	1	6	-1	88	279.326	2	↓ MOL2 SDF SMILES Flexibase

2581407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DH 97 DH 97

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.52	10.79	-11.94	2	3	0	45	334.463	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = active
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'active' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=active&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "catalog.name": "active"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations