ZINC 12

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)	0.43	3.02	-10.14	3	5	0	80	169.575	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	2.48	-37.03	2	5	-1	79	168.567	0	↓ MOL2 SDF SMILES Flexibase

582575

Analogs

582580

Draw Identity 99% 90% 80% 70%

Popular Name: Purvalanol A Purvalanol A

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNA1-1-E	Cyclin A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	70	0.37	Binding ≤ 10μM
CCNA2-1-E	Cyclin A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	70	0.37	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.38	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.38	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.38	Binding ≤ 10μM
CCNE1-1-E	G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.39	Binding ≤ 10μM
CCNE2-1-E	G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.39	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	50	0.38	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	70	0.37	Binding ≤ 10μM
CDK4-1-E	Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	850	0.31	Binding ≤ 10μM
CDK5-1-E	Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	75	0.37	Binding ≤ 10μM
INSR-1-E	Insulin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
KAPCA-1-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	9000	0.26	Binding ≤ 10μM
KAPCB-1-E	CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	9000	0.26	Binding ≤ 10μM
KAPCG-1-E	CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	9000	0.26	Binding ≤ 10μM
MK03-1-E	MAP Kinase ERK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.26	Binding ≤ 10μM
PAK4-1-E	Serine/threonine-protein Kinase PAK 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	130	0.36	Binding ≤ 10μM
Q17066-1-E	Cdc2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.33	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	240	0.34	Binding ≤ 10μM
CDK1-1-F	Cyclin-dependent Kinase 1 (cluster #1 Of 1), Fungal	Fungi	80	0.37	Binding ≤ 10μM
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	850	0.31	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	9200	0.26	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	9000	0.26	Functional ≤ 10μM
Z80874-7-O	CEM (T-cell Leukemia) (cluster #7 Of 7), Other	Other	7400	0.27	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.28	10.24	-10.66	3	7	0	88	388.903	7	↓ MOL2 SDF SMILES Flexibase

4024123

Analogs

4159265
4159266
4159267
16982805
55392739

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7340	0.36	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	7920	0.36	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.09	-14.75	-16.19	6	10	0	151	282.26	3	↓ MOL2 SDF SMILES Flexibase

3809416

Analogs

7996842

Draw Identity 99% 90% 80% 70%

Popular Name: CSC CSC

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.44	Binding ≤ 10μM
AOFB-2-E	Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic	Eukaryotes	100	0.43	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	36	0.45	Functional ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	10000	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	9.55	-11.56	0	6	0	62	330.775	2	↓ MOL2 SDF SMILES Flexibase

1641925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Olomoucine Olomoucine

Find On: PubMed — Wikipedia — Google

Vendors

And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNA1-1-E	Cyclin A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNA2-1-E	Cyclin A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNB-1-E	G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNE1-1-E	G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CCNE2-1-E	G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CDK1-4-E	Cyclin-dependent Kinase 1 (cluster #4 Of 4), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CDK2-4-E	Cyclin-dependent Kinase 2 (cluster #4 Of 5), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CDK5-1-E	Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.35	Binding ≤ 10μM
MK01-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
Z104294-1-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other	Other	7000	0.33	Binding ≤ 10μM
Z104296-2-O	Cyclin-dependent Kinase 1/cyclin B1 (cluster #2 Of 2), Other	Other	7000	0.33	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	8000	0.32	Functional ≤ 10μM
Z80156-9-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other	Other	50	0.46	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	57	0.46	Functional ≤ 10μM
Z80783-1-O	COLO1 (cluster #1 Of 1), Other	Other	87	0.45	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)	2.04	6.57	-12.73	3	7	0	88	298.35	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	6.85	-30.42	4	7	1	89	299.358	6	↓ MOL2 SDF SMILES Flexibase

3875976

Analogs

4475112
4536052
4536053
4536054
4536057

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 24 More

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	18	0.54	Binding ≤ 10μM
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	20	0.54	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	76	0.50	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.48	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	920	0.42	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	87	0.49	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	3200	0.38	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.36	Functional ≤ 10μM
ADCY2-1-E	Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	460	0.44	Functional ≤ 10μM
Z50597-2-O	Rattus Norvegicus (cluster #2 Of 5), Other	Other	920	0.42	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	7943	0.36	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	620	0.43	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	10000	0.35	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	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)	0.14	-4.58	-14.68	5	9	0	140	301.69	2	↓ MOL2 SDF SMILES Flexibase

4353077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-AZAGUANINE 8-AZAGUANINE

Find On: PubMed — Wikipedia — Google

Vendors

And 40 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	6600	0.66	Functional ≤ 10μM
Z80945-3-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #3 Of 4), Other	Other	2000	0.73	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)	DL
Ref Reference (pH 7)	-0.61	-3.1	-41.91	3	7	-1	116	151.109	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.61	-3.11	-108.43	2	7	-2	115	150.101	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.61	-3.21	-42.03	3	7	-1	116	151.109	↓ MOL2 SDF SMILES Flexibase

2558668

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	7480	0.65	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)	0.29	0.96	-12.58	3	6	0	87	151.129	1	↓ MOL2 SDF SMILES Flexibase

4261942

Analogs

4467863
4720755
4720756
4720757
13154310

Draw Identity 99% 90% 80% 70%

Popular Name: NBTGR NBTGR

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S29A1-1-E	Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.42	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	10000	0.23	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)	0.81	1.94	-19.74	5	12	0	185	434.434	6	↓ MOL2 SDF SMILES Flexibase

6921846

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	4400	0.36	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	11.2	-41.22	0	5	-1	57	274.307	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.56	11.83	-14.48	1	5	0	55	275.315	2	↓ MOL2 SDF SMILES Flexibase

9186742

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q54A96-1-E	Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	47	0.49	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	79	0.47	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)	3.58	11.72	-14.33	1	5	0	55	275.315	2	↓ MOL2 SDF SMILES Flexibase

5203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003781 DNC003781

Find On: PubMed — Wikipedia — Google

Vendors

Synchem UG and Co KG
- co026

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	1185	0.52	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	6310	0.45	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)	2.08	7.78	-9.41	1	5	0	56	217.276	2	↓ MOL2 SDF SMILES Flexibase

1242850

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	4200	0.42	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	9.41	-35.03	0	5	-1	57	303.143	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.21	10.09	-13.55	1	5	0	55	304.151	2	↓ MOL2 SDF SMILES Flexibase

17966866

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	6400	0.40	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)	2.85	9.47	-39.56	0	5	-1	57	238.274	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.85	10.15	-13.59	1	5	0	55	239.282	2	↓ MOL2 SDF SMILES Flexibase

1368901

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	3800	0.34	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)	3.37	1.88	-11.01	1	6	0	64	309.251	4	↓ MOL2 SDF SMILES Flexibase

804508

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	8500	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)	3.05	9.98	-12.54	1	5	0	55	259.7	2	↓ MOL2 SDF SMILES Flexibase

120286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Triamterene Triamterene

Find On: PubMed — Wikipedia — Google

Vendors

And 41 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTR1-1-E	Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.40	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	8822	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)	0.82	2.67	-11.38	6	7	0	130	253.269	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	3.17	-25.15	7	7	1	131	254.277	1	↓ MOL2 SDF SMILES Flexibase

3995996

Analogs

1319816

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

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	22	0.45	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	857	0.35	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	580	0.36	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	72	0.42	Binding ≤ 10μM
ADCY2-1-E	Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.45	Binding ≤ 10μM
ADCY3-1-E	Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.45	Binding ≤ 10μM
ADCY4-1-E	Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.45	Binding ≤ 10μM
ADCY5-1-E	Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.45	Binding ≤ 10μM
ADCY6-1-E	Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.45	Binding ≤ 10μM
ADCY8-2-E	Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic	Eukaryotes	19	0.45	Binding ≤ 10μM
Q4VQ11-1-E	A1 Adenosine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	810	0.36	Binding ≤ 10μM
S29A1-1-E	Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.35	Binding ≤ 10μM
AA1R-1-E	Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.49	Functional ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.32	Functional ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.43	Functional ≤ 10μM
AA3R-1-E	Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7980	0.30	Functional ≤ 10μM
ADCY2-1-E	Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.32	Functional ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	10000	0.29	Functional ≤ 10μM
Z50512-5-O	Cavia Porcellus (cluster #5 Of 7), Other	Other	420	0.37	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	12	0.46	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)	0.92	-0.24	-14.3	4	9	0	126	335.364	4	↓ MOL2 SDF SMILES Flexibase

18085533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Thioguanine Thioguanine

Find On: PubMed — Wikipedia — Google

Vendors

And 56 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	10000	0.64	Functional ≤ 10μM
Z80064-3-O	CCRF-CEM (T-cell Leukemia) (cluster #3 Of 9), Other	Other	870	0.77	Functional ≤ 10μM
Z80156-9-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other	Other	3897	0.69	Functional ≤ 10μM
Z80166-12-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other	Other	1240	0.75	Functional ≤ 10μM
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	3900	0.69	Functional ≤ 10μM
Z80362-8-O	P388 (Lymphoma Cells) (cluster #8 Of 8), Other	Other	300	0.83	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	2820	0.71	Functional ≤ 10μM
Z80874-7-O	CEM (T-cell Leukemia) (cluster #7 Of 7), Other	Other	2980	0.70	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)	-0.58	3.49	-22.11	4	5	0	83	167.197	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	3.08	-52.15	3	5	-1	80	166.189	0	↓ MOL2 SDF SMILES Flexibase

3832328

Analogs

5390388
5390389
5390390
1793

Draw Identity 99% 90% 80% 70%

Popular Name: Neplanocin A Neplanocin A

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-73948

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SAHH-1-E	Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.54	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	200	0.49	Functional ≤ 10μM
Z50599-1-O	Cowpox Virus (cluster #1 Of 1), Other	Other	8400	0.37	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	80	0.52	Functional ≤ 10μM
Z81077-1-O	KATO III Cell Line (cluster #1 Of 1), Other	Other	220	0.49	Functional ≤ 10μM
Z81137-1-O	L929 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	5	0.61	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)	-1.31	-9.46	-16.47	5	8	0	130	263.257	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.51	-9.3	-33.14	6	8	1	132	264.265	2	↓ MOL2 SDF SMILES Flexibase

1915505

Analogs

39334986

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	10000	0.32	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	9.8	-14.83	0	7	0	79	306.366	7	↓ MOL2 SDF SMILES Flexibase

3995405

Analogs

3995410
4475328
22065748
3870835
3870836

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

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	780	0.33	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	83	0.38	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	83	0.38	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	6310	0.28	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	0.1	-15.94	6	10	0	152	358.358	4	↓ MOL2 SDF SMILES Flexibase

4658290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mercaptopurine Mercaptopurine

Find On: PubMed — Wikipedia — Google

Vendors

And 68 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100081-3-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other	Other	150	0.96	Functional ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	2000	0.80	Functional ≤ 10μM
Z80064-3-O	CCRF-CEM (T-cell Leukemia) (cluster #3 Of 9), Other	Other	1000	0.84	Functional ≤ 10μM
Z80068-2-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #2 Of 5), Other	Other	1000	0.84	Functional ≤ 10μM
Z80125-5-O	DU-145 (Prostate Carcinoma) (cluster #5 Of 9), Other	Other	2000	0.80	Functional ≤ 10μM
Z80193-6-O	L1210 (Lymphocytic Leukemia Cells) (cluster #6 Of 12), Other	Other	24	1.07	Functional ≤ 10μM
Z80224-4-O	MCF7 (Breast Carcinoma Cells) (cluster #4 Of 14), Other	Other	5800	0.73	Functional ≤ 10μM
Z80295-4-O	MT4 (Lymphocytes) (cluster #4 Of 8), Other	Other	100	0.98	Functional ≤ 10μM
Z80936-3-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other	Other	7	1.14	Functional ≤ 10μM
Z81020-5-O	HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other	Other	8000	0.71	Functional ≤ 10μM
Z81247-5-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other	Other	4100	0.75	Functional ≤ 10μM
Z80178-1-O	J774.A1 (Macrophage Cells) (cluster #1 Of 2), Other	Other	3	1.19	ADME/T ≤ 10μM
Z80936-3-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other	Other	7	1.14	ADME/T ≤ 10μM
Z81244-2-O	J774 (Macrophage Cells) (cluster #2 Of 3), Other	Other	3	1.19	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)	DL
Ref Reference (pH 7)	-0.39	4.06	-18.68	2	4	0	57	152.182	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.67	-44.86	1	4	-1	54	151.174	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.66	-43.68	1	4	-1	54	151.174	↓ MOL2 SDF SMILES Flexibase

18153302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Hypoxanthine Hypoxanthine

Find On: PubMed — Wikipedia — Google

Vendors

And 63 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	4200	0.75	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)	-0.73	1.96	-19.54	2	5	0	74	136.114	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	-0.19	-46.35	1	5	-1	78	135.106	0	↓ MOL2 SDF SMILES Flexibase

1649340

Analogs

602192

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-Roscovitine (R)-Roscovitine

Find On: PubMed — Wikipedia — Google

Vendors

And 15 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALK-1-E	ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	0.30	Binding ≤ 10μM
CCNA1-1-E	Cyclin A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	700	0.33	Binding ≤ 10μM
CCNA2-1-E	Cyclin A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	700	0.33	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	0.33	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	0.33	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	0.33	Binding ≤ 10μM
CCNE1-1-E	G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.33	Binding ≤ 10μM
CCNE2-1-E	G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.33	Binding ≤ 10μM
CCNH-1-E	Cyclin H (cluster #1 Of 1), Eukaryotic	Eukaryotes	540	0.34	Binding ≤ 10μM
CCNT1-1-E	Cyclin T1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	950	0.32	Binding ≤ 10μM
CCNT2-1-E	Cyclin-T2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	810	0.33	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	650	0.33	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	650	0.33	Binding ≤ 10μM
CDK16-1-E	Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	990	0.32	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	700	0.33	Binding ≤ 10μM
CDK4-2-E	Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic	Eukaryotes	100	0.38	Binding ≤ 10μM
CDK5-1-E	Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.37	Binding ≤ 10μM
CDK5-1-E	Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	270	0.35	Binding ≤ 10μM
CDK7-1-E	Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	800	0.33	Binding ≤ 10μM
CDK9-1-E	Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic	Eukaryotes	950	0.32	Binding ≤ 10μM
CLK1-2-E	Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2100	0.31	Binding ≤ 10μM
CLK2-1-E	Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.33	Binding ≤ 10μM
CLK4-1-E	Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4500	0.29	Binding ≤ 10μM
DYR1A-3-E	Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #3 Of 3), Eukaryotic	Eukaryotes	5000	0.29	Binding ≤ 10μM
DYR1B-1-E	Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.32	Binding ≤ 10μM
KC1D-1-E	Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	260	0.35	Binding ≤ 10μM
KC1E-1-E	Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic	Eukaryotes	320	0.35	Binding ≤ 10μM
KC1G1-1-E	Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.30	Binding ≤ 10μM
KC1G2-1-E	Casein Kinase I Gamma 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.32	Binding ≤ 10μM
KC1G3-1-E	Casein Kinase I Isoform Gamma-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.30	Binding ≤ 10μM
KS6A2-1-E	Ribosomal Protein S6 Kinase Alpha 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.30	Binding ≤ 10μM
MAT1-1-E	CDK-activating Kinase Assembly Factor MAT1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	540	0.34	Binding ≤ 10μM
PAK4-1-E	Serine/threonine-protein Kinase PAK 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.28	Binding ≤ 10μM
TTK-1-E	Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.31	Binding ≤ 10μM
Z104294-1-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other	Other	280	0.35	Binding ≤ 10μM
Z104294-1-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other	Other	940	0.32	Binding ≤ 10μM
Z104296-2-O	Cyclin-dependent Kinase 1/cyclin B1 (cluster #2 Of 2), Other	Other	450	0.34	Binding ≤ 10μM
Z104299-1-O	Cyclin-dependent Kinase 2/cyclin E1 (cluster #1 Of 1), Other	Other	220	0.36	Binding ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	6310	0.28	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	6000	0.28	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	8000	0.27	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	5000	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	9.65	-10.26	3	7	0	88	354.458	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	9.9	-28.83	4	7	1	89	355.466	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	9.47	-25.05	4	7	1	89	355.466	8	↓ MOL2 SDF SMILES Flexibase

4258316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Azathioprine Azathioprine

Find On: PubMed — Wikipedia — Google

Vendors

And 28 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100081-3-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other	Other	230	0.49	Functional ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	10000	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)	0.50	7.86	-28.67	1	9	0	118	277.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	7.39	-51.02	0	9	-1	116	276.261	3	↓ MOL2 SDF SMILES Flexibase

3872013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cgs 15943 Cgs 15943

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

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	5	0.58	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	85	0.49	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	12	0.55	Functional ≤ 10μM
AA3R-1-E	Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	406	0.45	Functional ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	10000	0.35	Functional ≤ 10μM
Z50512-5-O	Cavia Porcellus (cluster #5 Of 7), Other	Other	3	0.60	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	12	0.55	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)	2.89	7.88	-10.35	2	6	0	82	285.694	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50425-15-O
target.type = F10
page.format = summary
page.num = 1
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 INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z50425-15-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50425-15-O&target.type=F10&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', {
        "target.name": "Z50425-15-O",        
        "target.type": "F10"        

    });
</script>