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

897225

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)	0.16	-4.56	-19.92	4	7	0	118	331.297	2	↓ MOL2 SDF SMILES Flexibase

3872583

Analogs

3977973
3977974
3977975
4213048
36371046

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)	2.38	6.56	-8.95	2	4	0	75	376.468	1	↓ MOL2 SDF SMILES Flexibase

3872584

Analogs

3977973
3977974
3977975
4213048
36371046

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)	2.38	0.33	-8.58	2	4	0	74	376.468	1	↓ MOL2 SDF SMILES Flexibase

3872585

Analogs

3977973
3977974
3977975
4213048
36371046

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)	2.38	0.55	-10.12	2	4	0	74	376.468	1	↓ MOL2 SDF SMILES Flexibase

3872586

Analogs

3977973
3977974
3977975
4213048
36371046

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)	2.38	0.45	-10.81	2	4	0	74	376.468	1	↓ MOL2 SDF SMILES Flexibase

3938751

Analogs

3977887
3977888
3977889
3977890
4097286

Draw Identity 99% 90% 80% 70%

Popular Name: Budesonide Budesonide

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	12	0.36	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other	Other	1	0.41	Functional ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	3162	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	2.9	0.39	Binding ≤ 1μM
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	2.9	0.39	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	12.4	0.36	Functional ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	0.96	0.41	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	2511.88643	0.25	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)	3.19	6.66	-13.25	2	6	0	93	430.541	4	↓ MOL2 SDF SMILES Flexibase

4097286

Analogs

3830334

Draw Identity 99% 90% 80% 70%

Popular Name: Budesonide Budesonide

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	12	0.36	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other	Other	1	0.41	Functional ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	3162	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	2.9	0.39	Binding ≤ 1μM
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	2.9	0.39	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	12.4	0.36	Functional ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	0.96	0.41	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	2511.88643	0.25	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)	3.19	6.66	-12.84	2	6	0	93	430.541	4	↓ MOL2 SDF SMILES Flexibase

3938744

Analogs

8789850
11592769
11592770
22049777
26255038

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)	4.49	12.76	-16.85	1	7	0	107	521.05	8	↓ MOL2 SDF SMILES Flexibase

4744093

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)	2.77	7.29	-15.02	2	6	0	101	416.514	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.77	7.48	-15.13	2	6	0	101	416.514	4	↓ MOL2 SDF SMILES Flexibase

2570895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CELECOXIB CELECOXIB

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH-1-A	Carbonic Anhydrase (cluster #1 Of 2), Archaea	Archaea	140	0.37	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	713	0.33	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	34	0.40	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	690	0.33	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	18	0.42	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	98	0.38	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	689	0.33	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	45	0.40	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	21	0.41	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	290	0.35	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	794	0.33	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	93	0.38	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	94	0.38	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	2170	0.30	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	16	0.42	Binding ≤ 10μM
COX2-1-E	Cytochrome C Oxidase Subunit 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.39	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	810	0.33	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	9730	0.27	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	9	0.43	Binding ≤ 10μM
Q8HZR1-1-E	Cyclooxygenase-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5570	0.28	Binding ≤ 10μM
Q8SPQ9-2-E	Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	900	0.33	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic	Eukaryotes	21	0.41	Functional ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic	Eukaryotes	290	0.35	Functional ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.31	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.29	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.27	ADME/T ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	108	0.38	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	21	0.41	Binding ≤ 10μM
Z100741-1-O	MC9 (Mast Cells) (cluster #1 Of 2), Other	Other	400	0.34	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	6670	0.28	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	5000	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
B5SU02_9CNID	B5SU02	Alpha Carbonic Anhydrase, 9cnid	34.2	0.40	Binding ≤ 1μM
CAN_YEAST	P53615	Carbonic Anhydrase, Yeast	108	0.38	Binding ≤ 1μM
CAH_METTE	P40881	Carbonic Anhydrase, Mette	140	0.37	Binding ≤ 1μM
CYNT_MYCTU	O53573	Carbonic Anhydrase, Myctu	713	0.33	Binding ≤ 1μM
C0IX24_9CNID	C0IX24	Carbonic Anhydrase, 9cnid	690	0.33	Binding ≤ 1μM
Q5AJ71_CANAL	Q5AJ71	Carbonic Anhydrase, Canal	21	0.41	Binding ≤ 1μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	45	0.40	Binding ≤ 1μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	21	0.41	Binding ≤ 1μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	880	0.33	Binding ≤ 1μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	290	0.35	Binding ≤ 1μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	16	0.42	Binding ≤ 1μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	794	0.33	Binding ≤ 1μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	93	0.38	Binding ≤ 1μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	94	0.38	Binding ≤ 1μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	18	0.42	Binding ≤ 1μM
CAH13_HUMAN	Q8N1Q1	Carbonic Anhydrase XIII, Human	98	0.38	Binding ≤ 1μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	689	0.33	Binding ≤ 1μM
PGH1_MOUSE	P22437	Cyclooxygenase-1, Mouse	0.7	0.49	Binding ≤ 1μM
PGH1_SHEEP	P05979	Cyclooxygenase-1, Sheep	210	0.36	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	3.54	0.46	Binding ≤ 1μM
PGH2_MOUSE	Q05769	Cyclooxygenase-2, Mouse	0.51	0.50	Binding ≤ 1μM
PGH2_SHEEP	P79208	Cyclooxygenase-2, Sheep	100	0.38	Binding ≤ 1μM
PGH2_BOVIN	O62698	Cyclooxygenase-2, Bovin	57	0.39	Binding ≤ 1μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	0.519995997	0.50	Binding ≤ 1μM
Q8SPQ9_CANFA	Q8SPQ9	Cyclooxygenase-2, Canine	900	0.33	Binding ≤ 1μM
COX2_SHEEP	O78750	Cytochrome C Oxidase Subunit 2, Sheep	60	0.39	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	810	0.33	Binding ≤ 1μM
B5SU02_9CNID	B5SU02	Alpha Carbonic Anhydrase, 9cnid	34.2	0.40	Binding ≤ 10μM
CAN_YEAST	P53615	Carbonic Anhydrase, Yeast	108	0.38	Binding ≤ 10μM
CAH_METTE	P40881	Carbonic Anhydrase, Mette	1010	0.32	Binding ≤ 10μM
CYNT_MYCTU	O53573	Carbonic Anhydrase, Myctu	713	0.33	Binding ≤ 10μM
Q5AJ71_CANAL	Q5AJ71	Carbonic Anhydrase, Canal	1017	0.32	Binding ≤ 10μM
C0IX24_9CNID	C0IX24	Carbonic Anhydrase, 9cnid	690	0.33	Binding ≤ 10μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	45	0.40	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	21	0.41	Binding ≤ 10μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	290	0.35	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	880	0.33	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	16	0.42	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	794	0.33	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	93	0.38	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	94	0.38	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	2170	0.30	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	18	0.42	Binding ≤ 10μM
CAH13_HUMAN	Q8N1Q1	Carbonic Anhydrase XIII, Human	98	0.38	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	689	0.33	Binding ≤ 10μM
PGH1_SHEEP	P05979	Cyclooxygenase-1, Sheep	210	0.36	Binding ≤ 10μM
PGH1_BOVIN	O62664	Cyclooxygenase-1, Bovin	7700	0.28	Binding ≤ 10μM
Q8HZR1_CANFA	Q8HZR1	Cyclooxygenase-1, Canine	5570	0.28	Binding ≤ 10μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	1689	0.31	Binding ≤ 10μM
PGH1_MOUSE	P22437	Cyclooxygenase-1, Mouse	0.7	0.49	Binding ≤ 10μM
PGH2_BOVIN	O62698	Cyclooxygenase-2, Bovin	57	0.39	Binding ≤ 10μM
Q8SPQ9_CANFA	Q8SPQ9	Cyclooxygenase-2, Canine	900	0.33	Binding ≤ 10μM
PGH2_RAT	P35355	Cyclooxygenase-2, Rat	1100	0.32	Binding ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	0.519995997	0.50	Binding ≤ 10μM
PGH2_MOUSE	Q05769	Cyclooxygenase-2, Mouse	0.51	0.50	Binding ≤ 10μM
PGH2_SHEEP	P79208	Cyclooxygenase-2, Sheep	100	0.38	Binding ≤ 10μM
COX2_SHEEP	O78750	Cytochrome C Oxidase Subunit 2, Sheep	60	0.39	Binding ≤ 10μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	810	0.33	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	21	0.41	Functional ≤ 10μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	290	0.35	Functional ≤ 10μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	1880	0.31	Functional ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	110	0.37	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	164	0.37	Functional ≤ 10μM
Z100741	Z100741	MC9 (Mast Cells)	300	0.35	Functional ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	5000	0.29	Functional ≤ 10μM
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	10000	0.27	ADME/T ≤ 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	5.33	-11.94	2	5	0	78	381.379	4	↓ MOL2 SDF SMILES Flexibase

12346

Analogs

16952920

Draw Identity 99% 90% 80% 70%

Popular Name: Lamivudine Lamivudine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other	Other	27	0.71	Functional ≤ 10μM
Z101829-1-O	HBV Genotype D (cluster #1 Of 1), Other	Other	460	0.59	Functional ≤ 10μM
Z50518-3-O	Human Herpesvirus 4 (cluster #3 Of 5), Other	Other	400	0.60	Functional ≤ 10μM
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	2200	0.53	Functional ≤ 10μM
Z50606-1-O	Hepatitis B Virus (cluster #1 Of 3), Other	Other	81	0.66	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	969	0.56	Functional ≤ 10μM
Z50658-1-O	Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other	Other	2000	0.53	Functional ≤ 10μM
Z50677-1-O	Human Immunodeficiency Virus (cluster #1 Of 3), Other	Other	60	0.67	Functional ≤ 10μM
Z50681-1-O	Duck Hepatitis B Virus (cluster #1 Of 2), Other	Other	44	0.69	Functional ≤ 10μM
Z50755-1-O	Anas Sp. (cluster #1 Of 1), Other	Other	100	0.65	Functional ≤ 10μM
Z80295-2-O	MT4 (Lymphocytes) (cluster #2 Of 8), Other	Other	7000	0.48	Functional ≤ 10μM
Z80947-1-O	Hepatoblastoma Cell Line (cluster #1 Of 1), Other	Other	70	0.67	Functional ≤ 10μM
Z80949-1-O	Hepatoma Cell Line (cluster #1 Of 1), Other	Other	10	0.75	Functional ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	8	0.76	Functional ≤ 10μM
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	42	0.69	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	42	0.69	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	42	0.69	Binding ≤ 10μM
Z50755	Z50755	Anas Sp.	100	0.65	Functional ≤ 10μM
Z50681	Z50681	Duck Hepatitis B Virus	40	0.69	Functional ≤ 10μM
Z101829	Z101829	HBV Genotype D	30	0.70	Functional ≤ 10μM
Z50606	Z50606	Hepatitis B Virus	100	0.65	Functional ≤ 10μM
Z80947	Z80947	Hepatoblastoma Cell Line	70	0.67	Functional ≤ 10μM
Z80949	Z80949	Hepatoma Cell Line	10	0.75	Functional ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	200	0.63	Functional ≤ 10μM
Z50602	Z50602	Human Herpesvirus 1	2200	0.53	Functional ≤ 10μM
Z50518	Z50518	Human Herpesvirus 4	400	0.60	Functional ≤ 10μM
Z50677	Z50677	Human Immunodeficiency Virus	1.8	0.82	Functional ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	1.8	0.82	Functional ≤ 10μM
Z50658	Z50658	Human Immunodeficiency Virus 2	2000	0.53	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	100	0.65	Functional ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	11.6	0.74	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)	-1.09	-2.17	-16.53	3	6	0	90	229.261	2	↓ MOL2 SDF SMILES Flexibase

896958

Analogs

5065158
346

Draw Identity 99% 90% 80% 70%

Popular Name: Glycopyrrolate Glycopyrrolate

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-4-E	Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.125892541	0.60	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.501187234	0.57	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.251188643	0.58	Binding ≤ 1μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.158489319	0.60	Binding ≤ 1μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.199526231	0.59	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.125892541	0.60	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.501187234	0.57	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.251188643	0.58	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.158489319	0.60	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.199526231	0.59	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)	-0.85	11.13	-35.57	1	4	1	47	318.437	5	↓ MOL2 SDF SMILES Flexibase

968301

Analogs

5065158
346

Draw Identity 99% 90% 80% 70%

Popular Name: Glycopyrrolate Glycopyrrolate

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-4-E	Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.125892541	0.60	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.501187234	0.57	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.251188643	0.58	Binding ≤ 1μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.158489319	0.60	Binding ≤ 1μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.199526231	0.59	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.125892541	0.60	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.501187234	0.57	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.251188643	0.58	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.158489319	0.60	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.199526231	0.59	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)	-0.85	11.14	-35.8	1	4	1	47	318.437	5	↓ MOL2 SDF SMILES Flexibase

346

Analogs

896958
896968
968301
5065156
5065158

Draw Identity 99% 90% 80% 70%

Popular Name: Glycopyrrolate Glycopyrrolate

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-4-E	Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.125892541	0.60	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.501187234	0.57	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.251188643	0.58	Binding ≤ 1μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.158489319	0.60	Binding ≤ 1μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.199526231	0.59	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.125892541	0.60	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.501187234	0.57	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.251188643	0.58	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.158489319	0.60	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.199526231	0.59	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)	-0.85	10.75	-34.79	1	4	1	47	318.437	5	↓ MOL2 SDF SMILES Flexibase

896968

Analogs

5065158
346

Draw Identity 99% 90% 80% 70%

Popular Name: Glycopyrrolate Glycopyrrolate

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-4-E	Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.125892541	0.60	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.501187234	0.57	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.251188643	0.58	Binding ≤ 1μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.158489319	0.60	Binding ≤ 1μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.199526231	0.59	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.125892541	0.60	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.501187234	0.57	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.251188643	0.58	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.158489319	0.60	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.199526231	0.59	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)	-0.85	10.75	-34.86	1	4	1	47	318.437	5	↓ MOL2 SDF SMILES Flexibase

3875560

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)	2.07	3.59	-15.94	3	5	0	95	374.477	2	↓ MOL2 SDF SMILES Flexibase

57255

Analogs

20253

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorthalidone Chlorthalidone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	348	0.41	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	5	0.53	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	15	0.50	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	4130	0.34	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	138	0.44	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	196	0.43	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	917	0.38	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	1347	0.37	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.54	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	23	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	348	0.41	Binding ≤ 1μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	138	0.44	Binding ≤ 1μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	196	0.43	Binding ≤ 1μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	23	0.49	Binding ≤ 1μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	917	0.38	Binding ≤ 1μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	9	0.51	Binding ≤ 1μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	2.8	0.54	Binding ≤ 1μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	4.5	0.53	Binding ≤ 1μM
CAH13_MOUSE	Q9D6N1	Carbonic Anhydrase XIII, Mouse	15	0.50	Binding ≤ 1μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	348	0.41	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	138	0.44	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	196	0.43	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	23	0.49	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	917	0.38	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	9	0.51	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	1347	0.37	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	2.8	0.54	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	4.5	0.53	Binding ≤ 10μM
CAH13_MOUSE	Q9D6N1	Carbonic Anhydrase XIII, Mouse	15	0.50	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	4130	0.34	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)	1.22	-2.05	-19.26	4	6	0	109	338.772	2	↓ MOL2 SDF SMILES Flexibase

20253

Analogs

57255

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorthalidone Chlorthalidone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	348	0.41	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	5	0.53	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	15	0.50	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	4130	0.34	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	138	0.44	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	196	0.43	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	917	0.38	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	1347	0.37	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.54	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	23	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	348	0.41	Binding ≤ 1μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	138	0.44	Binding ≤ 1μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	196	0.43	Binding ≤ 1μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	23	0.49	Binding ≤ 1μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	917	0.38	Binding ≤ 1μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	9	0.51	Binding ≤ 1μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	2.8	0.54	Binding ≤ 1μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	4.5	0.53	Binding ≤ 1μM
CAH13_MOUSE	Q9D6N1	Carbonic Anhydrase XIII, Mouse	15	0.50	Binding ≤ 1μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	348	0.41	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	138	0.44	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	196	0.43	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	23	0.49	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	917	0.38	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	9	0.51	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	1347	0.37	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	2.8	0.54	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	4.5	0.53	Binding ≤ 10μM
CAH13_MOUSE	Q9D6N1	Carbonic Anhydrase XIII, Mouse	15	0.50	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	4130	0.34	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)	1.22	-2.11	-15.19	4	6	0	109	338.772	2	↓ MOL2 SDF SMILES Flexibase

3780893

Analogs

3984042
4245612
4245664
4521332
26504552

Draw Identity 99% 90% 80% 70%

Popular Name: Simvastatin Simvastatin

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH-1-E	HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.39	Binding ≤ 10μM
HMDH-1-E	HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	12	0.37	Binding ≤ 10μM
HMDH-1-E	HMG-CoA Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	12	0.37	Functional ≤ 10μM
Z80952-1-O	HES (cluster #1 Of 1), Other	Other	7	0.38	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	40	0.35	Functional ≤ 10μM
Z81135-1-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other	Other	27	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH_RAT	P51639	HMG-CoA Reductase, Rat	18	0.36	Binding ≤ 1μM
HMDH_HUMAN	P04035	HMG-CoA Reductase, Human	11	0.37	Binding ≤ 1μM
HMDH_HUMAN	P04035	HMG-CoA Reductase, Human	11	0.37	Binding ≤ 10μM
HMDH_RAT	P51639	HMG-CoA Reductase, Rat	18	0.36	Binding ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	40	0.35	Functional ≤ 10μM
Z80952	Z80952	HES	6.5	0.38	Functional ≤ 10μM
HMDH_HUMAN	P04035	HMG-CoA Reductase, Human	12	0.37	Functional ≤ 10μM
Z81135	Z81135	L6 (Skeletal Muscle Myoblast Cells)	150	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)	4.76	11.51	-13.61	1	5	0	73	418.574	7	↓ MOL2 SDF SMILES Flexibase

4097305

Analogs

8585156
3977840

Draw Identity 99% 90% 80% 70%

Popular Name: Flunisolide Flunisolide

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)	2.59	5.98	-18.64	2	6	0	93	434.504	2	↓ MOL2 SDF SMILES Flexibase

1530856

Analogs

1530855

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
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6200	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A_RAT	P22443	Cytochrome P450 19A1, Rat	260	0.54	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	270	0.54	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	10000	0.41	Binding ≤ 10μM
CP19A_RAT	P22443	Cytochrome P450 19A1, Rat	260	0.54	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)	0.76	2.19	-10.22	3	4	0	72	232.283	2	↓ MOL2 SDF SMILES Flexibase

1530855

Analogs

1530856

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
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6200	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A_RAT	P22443	Cytochrome P450 19A1, Rat	260	0.54	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	270	0.54	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	10000	0.41	Binding ≤ 10μM
CP19A_RAT	P22443	Cytochrome P450 19A1, Rat	260	0.54	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)	0.76	2.15	-10.17	3	4	0	72	232.283	2	↓ MOL2 SDF SMILES Flexibase

3812841

Analogs

3984042
4245612
4245664
4521332
26504552

Draw Identity 99% 90% 80% 70%

Popular Name: Lovastatin Lovastatin

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH-1-E	HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.39	Binding ≤ 10μM
HMDH-1-E	HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM
HMDH-1-E	HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	27	0.37	Binding ≤ 10μM
HMDH-1-E	HMG-CoA Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.35	Functional ≤ 10μM
ICAM1-2-E	Intercellular Adhesion Molecule-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3780	0.26	Functional ≤ 10μM
ITAL-2-E	Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	3780	0.26	Functional ≤ 10μM
Z50597-11-O	Rattus Norvegicus (cluster #11 Of 12), Other	Other	25	0.37	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	7100	0.25	Functional ≤ 10μM
Z80952-1-O	HES (cluster #1 Of 1), Other	Other	17	0.38	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	50	0.35	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	79	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH_MOUSE	Q01237	HMG-CoA Reductase, Mouse	27	0.37	Binding ≤ 1μM
HMDH_RAT	P51639	HMG-CoA Reductase, Rat	9.2	0.39	Binding ≤ 1μM
HMDH_HUMAN	P04035	HMG-CoA Reductase, Human	0.1	0.48	Binding ≤ 1μM
HMDH_HUMAN	P04035	HMG-CoA Reductase, Human	0.1	0.48	Binding ≤ 10μM
HMDH_MOUSE	Q01237	HMG-CoA Reductase, Mouse	27	0.37	Binding ≤ 10μM
HMDH_RAT	P51639	HMG-CoA Reductase, Rat	9.2	0.39	Binding ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	50	0.35	Functional ≤ 10μM
Z80952	Z80952	HES	13	0.38	Functional ≤ 10μM
HMDH_HUMAN	P04035	HMG-CoA Reductase, Human	29	0.36	Functional ≤ 10μM
ICAM1_HUMAN	P05362	Intercellular Adhesion Molecule-1, Human	3780	0.26	Functional ≤ 10μM
ITAL_HUMAN	P20701	Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human	3780	0.26	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	25	0.37	Functional ≤ 10μM
Z80526	Z80526	SW480 (Colon Adenocarcinoma Cells)	7100	0.25	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)	4.35	11.28	-12.84	1	5	0	73	404.547	7	↓ MOL2 SDF SMILES Flexibase

3830285

Analogs

3978012
3978013
3978014
3978043
3978044

Draw Identity 99% 90% 80% 70%

Popular Name: Betamethasone Betamethasone

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)	2.06	2.36	-15.42	3	5	0	95	392.467	2	↓ MOL2 SDF SMILES Flexibase

3830286

Analogs

3978012
3978013
3978014
3978043
3978044

Draw Identity 99% 90% 80% 70%

Popular Name: Betamethasone Betamethasone

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)	2.06	2.65	-15.96	3	5	0	95	392.467	2	↓ MOL2 SDF SMILES Flexibase

3830287

Analogs

3978012
3978013
3978014
3978043
3978044

Draw Identity 99% 90% 80% 70%

Popular Name: Betamethasone Betamethasone

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)	2.06	2.99	-13.9	3	5	0	95	392.467	2	↓ MOL2 SDF SMILES Flexibase

3830288

Analogs

3978012
3978013
3978014
3978043
3978044

Draw Identity 99% 90% 80% 70%

Popular Name: Betamethasone Betamethasone

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)	2.06	3.21	-15.6	3	5	0	95	392.467	2	↓ MOL2 SDF SMILES Flexibase

34781704

Analogs

3865
5959

Draw Identity 99% 90% 80% 70%

Popular Name: Clopidogrel Clopidogrel

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2B6-3-E	Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic	Eukaryotes	500	0.42	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2B6_HUMAN	P20813	Cytochrome P450 2B6, Human	1100	0.40	ADME/T ≤ 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)	3.68	9.08	-5.9	0	3	0	30	321.829	4	↓ MOL2 SDF SMILES Flexibase

601301

Analogs

897222

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)	1.95	-0.44	-18.45	4	7	0	118	421.422	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	-0.92	-44.66	3	7	-1	120	420.414	4	↓ MOL2 SDF SMILES Flexibase

897222

Analogs

601301

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)	1.95	-0.45	-18.74	4	7	0	118	421.422	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	-0.86	-44.53	3	7	-1	120	420.414	4	↓ MOL2 SDF SMILES Flexibase

3875334

Analogs

3978023
3978024
3978025
3978026
4535875

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)	2.14	8.57	-14.86	1	6	0	98	402.487	4	↓ MOL2 SDF SMILES Flexibase

4785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Carbamazepine Carbamazepine

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)	2.84	6.95	-10.42	2	3	0	48	236.274	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.60	5.58	-25.52	3	3	1	51	237.282	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	5.16	-7.11	2	3	0	49	236.274	1	↓ MOL2 SDF SMILES Flexibase

17364045

Analogs

1408

Draw Identity 99% 90% 80% 70%

Popular Name: Etomidate Etomidate

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	3500	0.42	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3500	0.42	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3500	0.42	Binding ≤ 10μM
Z50574-1-O	Xenopus Sp. (cluster #1 Of 2), Other	Other	2300	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	3500	0.42	Binding ≤ 10μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	3500	0.42	Binding ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	3500	0.42	Binding ≤ 10μM
Z50574	Z50574	Xenopus Sp.	2300	0.44	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)	2.40	9.08	-7.82	0	4	0	44	244.294	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	9.59	-36.42	1	4	1	45	245.302	5	↓ MOL2 SDF SMILES Flexibase

1408

Analogs

17364045

Draw Identity 99% 90% 80% 70%

Popular Name: Etomidate Etomidate

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.70	Binding ≤ 10μM
C11B2-2-E	Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3500	0.42	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3500	0.42	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3500	0.42	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2500	0.44	Functional ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.44	Functional ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.44	Functional ≤ 10μM
Z50574-1-O	Xenopus Sp. (cluster #1 Of 2), Other	Other	2300	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	0.5	0.72	Binding ≤ 1μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	0.1	0.78	Binding ≤ 1μM
C11B1_HUMAN	P15538	Cytochrome P450 11B1, Human	0.5	0.72	Binding ≤ 10μM
C11B2_HUMAN	P19099	Cytochrome P450 11B2, Human	0.1	0.78	Binding ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	3500	0.42	Binding ≤ 10μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	3500	0.42	Binding ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	3500	0.42	Binding ≤ 10μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	1200	0.46	Functional ≤ 10μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	1200	0.46	Functional ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	1200	0.46	Functional ≤ 10μM
Z50574	Z50574	Xenopus Sp.	2300	0.44	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)	2.40	9.09	-7.82	0	4	0	44	244.294	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	9.59	-36.35	1	4	1	45	245.302	5	↓ MOL2 SDF SMILES Flexibase

Analogs

3830314

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)	-4.01	2.07	-34.67	2	4	1	52	161.225	4	↓ MOL2 SDF SMILES Flexibase

3830314

Analogs

83

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)	-4.01	2.05	-34.72	2	4	1	52	161.225	4	↓ 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

3079336

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
ACHA2-3-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	180	0.94	Binding ≤ 10μM
ACHA7-2-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	3509	0.76	Binding ≤ 10μM
ACHB2-3-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #3 Of 7), Eukaryotic	Eukaryotes	180	0.94	Binding ≤ 10μM
ACHB4-4-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #4 Of 7), Eukaryotic	Eukaryotes	180	0.94	Binding ≤ 10μM
ACHD-2-E	Acetylcholine Receptor Protein Delta Chain (cluster #2 Of 3), Eukaryotic	Eukaryotes	5000	0.74	Binding ≤ 10μM
ACHP-1-E	Acetylcholine-binding Protein (cluster #1 Of 3), Eukaryotic	Eukaryotes	3162	0.77	Binding ≤ 10μM
ACM1-4-E	Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	770	0.86	Binding ≤ 10μM
ACM3-4-E	Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic	Eukaryotes	220	0.93	Binding ≤ 10μM
ACM5-1-E	Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	790	0.85	Binding ≤ 10μM
ACHA3-1-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	8900	0.71	Functional ≤ 10μM
ACHA7-2-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	4000	0.76	Functional ≤ 10μM
ACM1-1-E	Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	1.26	Functional ≤ 10μM
ACM2-2-E	Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	220	0.93	Functional ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	1.19	Functional ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	1.12	Functional ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 3), Eukaryotic	Eukaryotes	630	0.87	Functional ≤ 10μM
Z104281-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #1 Of 2), Other	Other	41	1.03	Binding ≤ 10μM
Z104286-1-O	Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #1 Of 2), Other	Other	11	1.11	Binding ≤ 10μM
Z104287-2-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 3), Other	Other	881	0.85	Binding ≤ 10μM
Z104289-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 2), Other	Other	83	0.99	Binding ≤ 10μM
Z104290-3-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other	Other	8	1.13	Binding ≤ 10μM
Z104303-2-O	Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other	Other	12	1.11	Binding ≤ 10μM
Z102306-2-O	Aorta (cluster #2 Of 6), Other	Other	1000	0.84	Functional ≤ 10μM
Z104287-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other	Other	8700	0.71	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHD_TORCA	P02718	Acetylcholine Receptor Protein Delta Chain, Torca	43	1.03	Binding ≤ 1μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	12	1.11	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	770	0.86	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	220	0.93	Binding ≤ 1μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	790	0.85	Binding ≤ 1μM
ACHA2_RAT	P12389	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat	180	0.94	Binding ≤ 1μM
ACHB2_RAT	P12390	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat	180	0.94	Binding ≤ 1μM
ACHB4_RAT	P12392	Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat	180	0.94	Binding ≤ 1μM
Z104286	Z104286	Neuronal Acetylcholine Receptor; Alpha2/beta2	11	1.11	Binding ≤ 1μM
Z104281	Z104281	Neuronal Acetylcholine Receptor; Alpha3/beta2	41	1.03	Binding ≤ 1μM
Z104287	Z104287	Neuronal Acetylcholine Receptor; Alpha3/beta4	620	0.87	Binding ≤ 1μM
Z104290	Z104290	Neuronal Acetylcholine Receptor; Alpha4/beta2	37.7	1.04	Binding ≤ 1μM
Z104289	Z104289	Neuronal Acetylcholine Receptor; Alpha4/beta4	83	0.99	Binding ≤ 1μM
ACHD_TORCA	P02718	Acetylcholine Receptor Protein Delta Chain, Torca	43	1.03	Binding ≤ 10μM
ACHP_LYMST	P58154	Acetylcholine-binding Protein, Lymst	3162.27766	0.77	Binding ≤ 10μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	12	1.11	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	770	0.86	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	220	0.93	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	790	0.85	Binding ≤ 10μM
ACHA2_RAT	P12389	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat	180	0.94	Binding ≤ 10μM
ACHA7_RAT	Q05941	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat	3509	0.76	Binding ≤ 10μM
ACHB2_RAT	P12390	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat	180	0.94	Binding ≤ 10μM
ACHB4_RAT	P12392	Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat	180	0.94	Binding ≤ 10μM
Z104286	Z104286	Neuronal Acetylcholine Receptor; Alpha2/beta2	11	1.11	Binding ≤ 10μM
Z104281	Z104281	Neuronal Acetylcholine Receptor; Alpha3/beta2	41	1.03	Binding ≤ 10μM
Z104287	Z104287	Neuronal Acetylcholine Receptor; Alpha3/beta4	620	0.87	Binding ≤ 10μM
Z104290	Z104290	Neuronal Acetylcholine Receptor; Alpha4/beta2	37.7	1.04	Binding ≤ 10μM
Z104289	Z104289	Neuronal Acetylcholine Receptor; Alpha4/beta4	83	0.99	Binding ≤ 10μM
Z102306	Z102306	Aorta	1000	0.84	Functional ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	1.1	1.25	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	220	0.93	Functional ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	3.2	1.19	Functional ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	10	1.12	Functional ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	1.2	1.25	Functional ≤ 10μM
ACHA3_RAT	P04757	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat	8900	0.71	Functional ≤ 10μM
ACHA7_HUMAN	P36544	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human	4000	0.76	Functional ≤ 10μM
Z104287	Z104287	Neuronal Acetylcholine Receptor; Alpha3/beta4	8700	0.71	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)	-3.56	6.42	-34.1	0	3	1	26	146.21	4	↓ MOL2 SDF SMILES Flexibase

3875332

Analogs

3978012
3978013
3978014
3978043
3978044

Draw Identity 99% 90% 80% 70%

Popular Name: Dexamethasone Dexamethasone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1000	0.30	Binding ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	22	0.38	Binding ≤ 10μM
MCR-1-E	Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.41	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.30	Binding ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	4	0.42	Functional ≤ 10μM
Z50594-7-O	Mus Musculus (cluster #7 Of 9), Other	Other	5	0.42	Functional ≤ 10μM
Z50597-11-O	Rattus Norvegicus (cluster #11 Of 12), Other	Other	20	0.38	Functional ≤ 10μM
Z80178-2-O	J774.A1 (Macrophage Cells) (cluster #2 Of 3), Other	Other	48	0.37	Functional ≤ 10μM
Z80301-2-O	N9 (cluster #2 Of 2), Other	Other	74	0.36	Functional ≤ 10μM
Z80418-3-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other	Other	860	0.30	Functional ≤ 10μM
Z80548-4-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other	Other	7	0.41	Functional ≤ 10μM
Z80954-3-O	HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other	Other	2	0.43	Functional ≤ 10μM
Z81247-4-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other	Other	17	0.39	Functional ≤ 10μM
Z81338-2-O	T-cells (cluster #2 Of 3), Other	Other	5	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.30	Binding ≤ 1μM
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	22	0.38	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	0.51	0.46	Binding ≤ 1μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.30	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.30	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.30	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	0.51	0.46	Binding ≤ 10μM
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	22	0.38	Binding ≤ 10μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.30	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.30	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	0.2	0.48	Functional ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	17	0.39	Functional ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	0.5	0.47	Functional ≤ 10μM
Z80178	Z80178	J774.A1 (Macrophage Cells)	48	0.37	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	0.1	0.50	Functional ≤ 10μM
Z80301	Z80301	N9	74	0.36	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	20	0.38	Functional ≤ 10μM
Z80418	Z80418	RAW264.7 (Monocytic-macrophage Leukemia Cells)	10	0.40	Functional ≤ 10μM
Z81338	Z81338	T-cells	5	0.42	Functional ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	50	0.37	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)	2.06	3.98	-16.38	3	5	0	95	392.467	2	↓ MOL2 SDF SMILES Flexibase

3875070

Analogs

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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)	3.25	7.17	-7.37	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase

3875071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name:

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)	3.25	6.95	-7.78	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase

1138943

Analogs

3881780
3881781
3881782
3881783
3881794

Draw Identity 99% 90% 80% 70%

Popular Name:

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)	3.25	7.29	-7.1	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase

3875072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name:

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)	3.25	6.96	-7.22	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase

4216238

Analogs

22059332
1661187

Draw Identity 99% 90% 80% 70%

Popular Name: Fludarabine Fludarabine

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	6	0.58	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	28	0.53	Binding ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	400	0.45	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	260	0.46	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	3000	0.39	Functional ≤ 10μM
Z80945-1-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other	Other	9000	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	5.9	0.58	Binding ≤ 1μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	28	0.53	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	5.9	0.58	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	28	0.53	Binding ≤ 10μM
Z80064	Z80064	CCRF-CEM (T-cell Leukemia)	400	0.45	Functional ≤ 10μM
Z80945	Z80945	HEp-2 (Laryngeal Carcinoma Cells)	9000	0.35	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	150	0.48	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	3000	0.39	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)	-0.37	-5.85	-13.27	5	9	0	140	285.235	2	↓ MOL2 SDF SMILES Flexibase

4321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Zonisamide Zonisamide

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYNT-2-B	Carbonic Anhydrase (cluster #2 Of 3), Bacterial	Bacteria	876	0.61	Binding ≤ 10μM
P96878-1-B	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial	Bacteria	210	0.67	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	3100	0.55	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	259	0.66	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	645	0.62	Binding ≤ 10μM
CAH1-12-E	Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic	Eukaryotes	56	0.73	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	430	0.64	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	5250	0.53	Binding ≤ 10μM
CAH15-4-E	Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic	Eukaryotes	634	0.62	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	6800	0.52	Binding ≤ 10μM
CAH4-14-E	Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic	Eukaryotes	8590	0.51	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	21	0.77	Binding ≤ 10μM
CAH5B-9-E	Carbonic Anhydrase VB (cluster #9 Of 9), Eukaryotic	Eukaryotes	6033	0.52	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	89	0.71	Binding ≤ 10μM
CAH7-8-E	Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic	Eukaryotes	117	0.69	Binding ≤ 10μM
CAH9-9-E	Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic	Eukaryotes	5	0.83	Binding ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	106	0.70	Binding ≤ 10μM
Q3I4V7-3-F	Carbonic Anhydrase 2 (cluster #3 Of 4), Fungal	Fungi	970	0.60	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	942	0.60	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
B5SU02_9CNID	B5SU02	Alpha Carbonic Anhydrase, 9cnid	259	0.66	Binding ≤ 1μM
CAN_YEAST	P53615	Carbonic Anhydrase, Yeast	106	0.70	Binding ≤ 1μM
CYNT_MYCTU	O53573	Carbonic Anhydrase, Myctu	876	0.61	Binding ≤ 1μM
Q5AJ71_CANAL	Q5AJ71	Carbonic Anhydrase, Canal	35	0.75	Binding ≤ 1μM
C0IX24_9CNID	C0IX24	Carbonic Anhydrase, 9cnid	645	0.62	Binding ≤ 1μM
CYNT_HELPY	O24855	Carbonic Anhydrase 1, Helpy	218	0.67	Binding ≤ 1μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	634	0.62	Binding ≤ 1μM
Q3I4V7_CRYNV	Q3I4V7	Carbonic Anhydrase 2, Crynv	970	0.60	Binding ≤ 1μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	56	0.73	Binding ≤ 1μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	10.3	0.80	Binding ≤ 1μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	5	0.83	Binding ≤ 1μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	20	0.77	Binding ≤ 1μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	20.6	0.77	Binding ≤ 1μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	89	0.71	Binding ≤ 1μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	117	0.69	Binding ≤ 1μM
CAH13_HUMAN	Q8N1Q1	Carbonic Anhydrase XIII, Human	430	0.64	Binding ≤ 1μM
P96878_MYCTU	P96878	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu	210	0.67	Binding ≤ 1μM
B5SU02_9CNID	B5SU02	Alpha Carbonic Anhydrase, 9cnid	259	0.66	Binding ≤ 10μM
Q5AJ71_CANAL	Q5AJ71	Carbonic Anhydrase, Canal	35	0.75	Binding ≤ 10μM
CYNT_MYCTU	O53573	Carbonic Anhydrase, Myctu	876	0.61	Binding ≤ 10μM
CAN_YEAST	P53615	Carbonic Anhydrase, Yeast	106	0.70	Binding ≤ 10μM
C0IX24_9CNID	C0IX24	Carbonic Anhydrase, 9cnid	645	0.62	Binding ≤ 10μM
CYNT_HELPY	O24855	Carbonic Anhydrase 1, Helpy	218	0.67	Binding ≤ 10μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	634	0.62	Binding ≤ 10μM
Q3I4V7_CRYNV	Q3I4V7	Carbonic Anhydrase 2, Crynv	970	0.60	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	56	0.73	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	10.3	0.80	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	8590	0.51	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	5	0.83	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	20	0.77	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	20.6	0.77	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	89	0.71	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	117	0.69	Binding ≤ 10μM
CAH13_HUMAN	Q8N1Q1	Carbonic Anhydrase XIII, Human	430	0.64	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	5250	0.53	Binding ≤ 10μM
AOFB_HUMAN	P27338	Monoamine Oxidase B, Human	3100	0.55	Binding ≤ 10μM
AOFB_RAT	P19643	Monoamine Oxidase B, Rat	2900	0.55	Binding ≤ 10μM
P96878_MYCTU	P96878	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu	210	0.67	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)	0.72	-0.51	-18.88	2	5	0	86	212.23	2	↓ MOL2 SDF SMILES Flexibase

2510358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenytoin Phenytoin

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.38	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	10000	0.37	ADME/T ≤ 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)	2.18	4.66	-7.46	2	4	0	58	252.273	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	2.13	-45.39	1	4	-1	65	251.265	2	↓ MOL2 SDF SMILES Flexibase

2548959

Analogs

39291087
39291089

Draw Identity 99% 90% 80% 70%

Popular Name: Methoxsalen Methoxsalen

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A6-3-E	Cytochrome P450 2A6 (cluster #3 Of 5), Eukaryotic	Eukaryotes	800	0.53	ADME/T ≤ 10μM
Z80156-12-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other	Other	750	0.54	Functional ≤ 10μM
Z80164-6-O	HT-1080 (Fibrosarcoma Cells) (cluster #6 Of 6), Other	Other	7800	0.45	Functional ≤ 10μM
Z80211-5-O	LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other	Other	700	0.54	Functional ≤ 10μM
Z80852-2-O	A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other	Other	2480	0.49	Functional ≤ 10μM
Z81072-10-O	Jurkat (Acute Leukemic T-cells) (cluster #10 Of 10), Other	Other	1200	0.52	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	3160	0.48	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80852	Z80852	A-431 (Epidermoid Carcinoma Cells)	2480	0.49	Functional ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	10000	0.44	Functional ≤ 10μM
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	1200	0.52	Functional ≤ 10μM
Z80164	Z80164	HT-1080 (Fibrosarcoma Cells)	1500	0.51	Functional ≤ 10μM
Z81072	Z81072	Jurkat (Acute Leukemic T-cells)	1200	0.52	Functional ≤ 10μM
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	1100	0.52	Functional ≤ 10μM
CP2A6_HUMAN	P11509	Cytochrome P450 2A6, Human	1900	0.50	ADME/T ≤ 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)	2.28	6.1	-16.38	0	4	0	53	216.192	1	↓ 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_RAT	Q91ZY1	Histamine H4 Receptor, Rat	18	0.47	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	11.9	0.48	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_RAT	P08485	Muscarinic Acetylcholine Receptor M4, Rat	91	0.43	Binding ≤ 1μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	34	0.45	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_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
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
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_RAT	P32305	Serotonin 7 (5-HT7) Receptor, Rat	6.3	0.50	Binding ≤ 1μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	39.8107171	0.45	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_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
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	113	0.42	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_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	91	0.43	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	34	0.45	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

3861806

Analogs

4098919
4098920
4475321
11682059
16969582

Draw Identity 99% 90% 80% 70%

Popular Name: PODOPHYLLOTOXIN PODOPHYLLOTOXIN

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.37	Binding ≤ 10μM
O46399-1-E	Beta Tubulin (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.26	Binding ≤ 10μM
Q862F3-2-E	Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.26	Binding ≤ 10μM
Q862L2-2-E	Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.26	Binding ≤ 10μM
Q9MZB0-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.26	Binding ≤ 10μM
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	2180	0.26	Binding ≤ 10μM
TBA4A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.27	Binding ≤ 10μM
TBB-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1560	0.27	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.30	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.26	Binding ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2180	0.26	Binding ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBG1-1-E	Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2180	0.26	Binding ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	590	0.29	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	590	0.29	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.30	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.30	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	590	0.29	Functional ≤ 10μM
Z100695-1-O	WRL68 (Embryonic Hepatoma Cells) (cluster #1 Of 1), Other	Other	4800	0.25	Functional ≤ 10μM
Z101973-1-O	Paracentrotus Lividus (cluster #1 Of 1), Other	Other	500	0.29	Functional ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	10000	0.23	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	12	0.37	Functional ≤ 10μM
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	50	0.34	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	3	0.40	Functional ≤ 10μM
Z50651-2-O	Vesicular Stomatitis Virus (cluster #2 Of 2), Other	Other	100	0.33	Functional ≤ 10μM
Z80002-1-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	3	0.40	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	500	0.29	Functional ≤ 10μM
Z80110-1-O	CV-1 (Kidney Cells) (cluster #1 Of 2), Other	Other	29	0.35	Functional ≤ 10μM
Z80121-1-O	DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	23	0.36	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	52	0.34	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	2750	0.26	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	8100	0.24	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	50	0.34	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	30	0.35	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8500	0.24	Functional ≤ 10μM
Z80284-3-O	MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other	Other	14	0.37	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	460	0.30	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	50	0.34	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	13	0.37	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	18	0.36	Functional ≤ 10μM
Z80427-1-O	RKO (Colon Carcinoma) (cluster #1 Of 1), Other	Other	29	0.35	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	7630	0.24	Functional ≤ 10μM
Z80697-1-O	Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other	Other	9	0.38	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	13	0.37	Functional ≤ 10μM
Z80847-1-O	FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other	Other	7	0.38	Functional ≤ 10μM
Z80866-1-O	GLC4 Cell Line (cluster #1 Of 1), Other	Other	60	0.34	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	7	0.38	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	17	0.36	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	500	0.29	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	8	0.38	Functional ≤ 10μM
Z81135-1-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other	Other	150	0.32	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	16	0.36	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	69	0.33	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	8	0.38	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	1000	0.28	Functional ≤ 10μM
Z80052-1-O	C8166 (Leukemic T-cells) (cluster #1 Of 1), Other	Other	150	0.32	ADME/T ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	34	0.35	ADME/T ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	23	0.36	ADME/T ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other	Other	5	0.39	ADME/T ≤ 10μM
Z81135-3-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other	Other	9	0.38	ADME/T ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other	Other	31	0.35	ADME/T ≤ 10μM
VE2-1-V	Human Papillomavirus Regulatory Protein E2 (cluster #1 Of 1), Viral	Viruses	1050	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	14	0.37	Binding ≤ 1μM
TBA1A_PIG	P02550	Tubulin Alpha Chain, Pig	460	0.30	Binding ≤ 1μM
TBA1A_RAT	P68370	Tubulin Alpha-1 Chain, Rat	460	0.30	Binding ≤ 1μM
TBB1_HUMAN	Q9H4B7	Tubulin Beta-1 Chain, Human	1000	0.28	Binding ≤ 1μM
TBB4B_HUMAN	P68371	Tubulin Beta-2 Chain, Human	1000	0.28	Binding ≤ 1μM
TBB3_HUMAN	Q13509	Tubulin Beta-3 Chain, Human	1000	0.28	Binding ≤ 1μM
TBB4A_HUMAN	P04350	Tubulin Beta-4 Chain, Human	1000	0.28	Binding ≤ 1μM
TBB8_HUMAN	Q3ZCM7	Tubulin Beta-8 Chain, Human	1000	0.28	Binding ≤ 1μM
O46399_SHEEP	O46399	Beta Tubulin, Sheep	3000	0.26	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	14	0.37	Binding ≤ 10μM
VE2_HPV1A	P03118	Regulatory Protein E2, Hpv1a	1050	0.28	Binding ≤ 10μM
Q862F3_BOVIN	Q862F3	Tubulin Alpha Chain, Bovin	1700	0.27	Binding ≤ 10μM
TBA1A_PIG	P02550	Tubulin Alpha Chain, Pig	1560	0.27	Binding ≤ 10μM
Q9MZB0_SHEEP	Q9MZB0	Tubulin Alpha-1 Chain, Sheep	3000	0.26	Binding ≤ 10μM
TBA1A_RAT	P68370	Tubulin Alpha-1 Chain, Rat	460	0.30	Binding ≤ 10μM
Q862L2_BOVIN	Q862L2	Tubulin Alpha-1 Chain, Bovin	1700	0.27	Binding ≤ 10μM
TBA4A_HUMAN	P68366	Tubulin Alpha-1 Chain, Human	1700	0.27	Binding ≤ 10μM
TBA1A_HUMAN	Q71U36	Tubulin Alpha-3 Chain, Human	2180	0.26	Binding ≤ 10μM
TBB2B_BOVIN	Q6B856	Tubulin Beta Chain, Bovin	1700	0.27	Binding ≤ 10μM
TBB_PIG	P02554	Tubulin Beta Chain, Pig	1560	0.27	Binding ≤ 10μM
TBB2B_RAT	Q3KRE8	Tubulin Beta Chain, Rat	2180	0.26	Binding ≤ 10μM
TBB1_HUMAN	Q9H4B7	Tubulin Beta-1 Chain, Human	1000	0.28	Binding ≤ 10μM
TBB4B_HUMAN	P68371	Tubulin Beta-2 Chain, Human	1000	0.28	Binding ≤ 10μM
TBB3_RAT	Q4QRB4	Tubulin Beta-3 Chain, Rat	2180	0.26	Binding ≤ 10μM
TBB3_HUMAN	Q13509	Tubulin Beta-3 Chain, Human	1000	0.28	Binding ≤ 10μM
TBB4A_HUMAN	P04350	Tubulin Beta-4 Chain, Human	1000	0.28	Binding ≤ 10μM
TBB5_HUMAN	P07437	Tubulin Beta-5 Chain, Human	2180	0.26	Binding ≤ 10μM
TBB8_HUMAN	Q3ZCM7	Tubulin Beta-8 Chain, Human	1000	0.28	Binding ≤ 10μM
TBG1_RAT	P83888	Tubulin Gamma-1 Chain, Rat	2180	0.26	Binding ≤ 10μM
Z80002	Z80002	1A9 (Ovarian Adenocarcinoma Cells)	3	0.40	Functional ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	12	0.37	Functional ≤ 10μM
Z80697	Z80697	Bel-7402 (Hepatoma Cells)	9.1	0.38	Functional ≤ 10μM
Z80054	Z80054	Caco-2 (Colon Adenocarcinoma Cells)	500	0.29	Functional ≤ 10μM
Z80874	Z80874	CEM (T-cell Leukemia)	7.2	0.38	Functional ≤ 10μM
Z80110	Z80110	CV-1 (Kidney Cells)	29	0.35	Functional ≤ 10μM
Z80121	Z80121	DMS-79 (Small Cell Lung Carcinoma Cells)	23	0.36	Functional ≤ 10μM
Z80125	Z80125	DU-145 (Prostate Carcinoma)	2970	0.26	Functional ≤ 10μM
Z80847	Z80847	FaDu (Pharyngeal Carcinoma Cells)	7.2	0.38	Functional ≤ 10μM
Z80866	Z80866	GLC4 Cell Line	150	0.32	Functional ≤ 10μM
Z81335	Z81335	HCT-15 (Colon Adenocarcinoma Cells)	1000	0.28	Functional ≤ 10μM
Z80936	Z80936	HEK293 (Embryonic Kidney Fibroblasts)	17	0.36	Functional ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	100	0.33	Functional ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	24	0.36	Functional ≤ 10μM
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	2750	0.26	Functional ≤ 10μM
Z80164	Z80164	HT-1080 (Fibrosarcoma Cells)	8100	0.24	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	11	0.37	Functional ≤ 10μM
Z50602	Z50602	Human Herpesvirus 1	50	0.34	Functional ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	2.9	0.40	Functional ≤ 10μM
Z81244	Z81244	J774 (Macrophage Cells)	16.4	0.36	Functional ≤ 10μM
Z80819	Z80819	J774.2	11.3	0.37	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	30	0.35	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	0.5	0.43	Functional ≤ 10μM
Z81135	Z81135	L6 (Skeletal Muscle Myoblast Cells)	12	0.37	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	15	0.37	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	26	0.35	Functional ≤ 10μM
Z80284	Z80284	MOLT-3 (T-lymphoblastic Leukemia Cells)	14	0.37	Functional ≤ 10μM
Z80354	Z80354	OVCAR-3 (Ovarian Adenocarcinoma Cells)	460	0.30	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	12	0.37	Functional ≤ 10μM
Z101973	Z101973	Paracentrotus Lividus	20	0.36	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	10	0.37	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.23	Functional ≤ 10μM
Z50426	Z50426	Plasmodium Falciparum (isolate K1 / Thailand)	12	0.37	Functional ≤ 10μM
Z80414	Z80414	Raji (B-lymphoblastic Cells)	18	0.36	Functional ≤ 10μM
Z80427	Z80427	RKO (Colon Carcinoma)	29	0.35	Functional ≤ 10μM
Q862F3_BOVIN	Q862F3	Tubulin Alpha Chain, Bovin	1200	0.28	Functional ≤ 10μM
Q862L2_BOVIN	Q862L2	Tubulin Alpha-1 Chain, Bovin	1200	0.28	Functional ≤ 10μM
TBA1A_RAT	P68370	Tubulin Alpha-1 Chain, Rat	350	0.30	Functional ≤ 10μM
TBB2B_BOVIN	Q6B856	Tubulin Beta Chain, Bovin	1200	0.28	Functional ≤ 10μM
TBB1_HUMAN	Q9H4B7	Tubulin Beta-1 Chain, Human	350	0.30	Functional ≤ 10μM
Z50651	Z50651	Vesicular Stomatitis Virus	100	0.33	Functional ≤ 10μM
Z100695	Z100695	WRL68 (Embryonic Hepatoma Cells)	4800	0.25	Functional ≤ 10μM
Z80052	Z80052	C8166 (Leukemic T-cells)	150	0.32	ADME/T ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	3	0.40	ADME/T ≤ 10μM
Z81135	Z81135	L6 (Skeletal Muscle Myoblast Cells)	10	0.37	ADME/T ≤ 10μM
Z81170	Z81170	LNCaP (Prostate Carcinoma)	31	0.35	ADME/T ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	12.5	0.37	ADME/T ≤ 10μM
Z80583	Z80583	Vero (Kidney Cells)	16	0.36	ADME/T ≤ 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)	1.32	4.95	-16.81	1	8	0	93	414.41	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = nihclinviapc
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 'nihclinviapc' 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=nihclinviapc&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": "nihclinviapc"        

    });
</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