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ZINC Item

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49539599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[[4-imino-3-methyl-5-(o-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide N-butyl-2-[[4-imino-3-methyl-5-(…

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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)	-0.26	8.95	-31.97	4	7	1	101	385.517	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	8.9	-12.79	3	7	0	99	384.509	7	↓ MOL2 SDF SMILES Flexibase

49539604

Analogs

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Popular Name: 2-[[4-imino-3-methyl-5-(o-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1R)-1-methylpropyl]a 2-[[4-imino-3-methyl-5-(o-tolyl)…

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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)	-0.49	9.19	-31.67	4	7	1	101	385.517	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	9.14	-12.81	3	7	0	99	384.509	6	↓ MOL2 SDF SMILES Flexibase

49539606

Analogs

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Popular Name: 2-[[4-imino-3-methyl-5-(o-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1S)-1-methylpropyl]a 2-[[4-imino-3-methyl-5-(o-tolyl)…

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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)	-0.49	9.18	-31.71	4	7	1	101	385.517	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	9.14	-12.81	3	7	0	99	384.509	6	↓ MOL2 SDF SMILES Flexibase

49539608

Analogs

33686123
33686124

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Popular Name: (2R)-N-butyl-2-[[4-imino-3-methyl-5-(o-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide (2R)-N-butyl-2-[[4-imino-3-methy…

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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)	0.60	10.37	-31.56	4	7	1	101	413.571	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	10.3	-15.37	3	7	0	99	412.563	8	↓ MOL2 SDF SMILES Flexibase

49539617

Analogs

33672629

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[[5-(3-chloro-4-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl] N-butyl-2-[[5-(3-chloro-4-methyl…

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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)	0.39	9.32	-35.04	4	7	1	101	419.962	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	9.26	-12.49	3	7	0	99	418.954	7	↓ MOL2 SDF SMILES Flexibase

49539620

Analogs

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Popular Name: 2-[[5-(3-chloro-4-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-die 2-[[5-(3-chloro-4-methyl-phenyl)…

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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)	-0.05	10.86	-34.7	3	7	1	92	419.962	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	10.79	-12.47	2	7	0	91	418.954	6	↓ MOL2 SDF SMILES Flexibase

49539624

Analogs

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Popular Name: 2-[[5-(3-chloro-4-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1R) 2-[[5-(3-chloro-4-methyl-phenyl)…

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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	9.55	-34.8	4	7	1	101	419.962	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	9.49	-12.55	3	7	0	99	418.954	6	↓ MOL2 SDF SMILES Flexibase

49539626

Analogs

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Popular Name: 2-[[5-(3-chloro-4-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1S) 2-[[5-(3-chloro-4-methyl-phenyl)…

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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	9.55	-34.81	4	7	1	101	419.962	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	9.49	-12.54	3	7	0	99	418.954	6	↓ MOL2 SDF SMILES Flexibase

49539651

Analogs

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Popular Name: N-butyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide N-butyl-2-[[4-imino-5-(3-methoxy…

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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)	-0.63	7.52	-34.53	4	8	1	110	401.516	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	7.45	-14.35	3	8	0	109	400.508	8	↓ MOL2 SDF SMILES Flexibase

49539653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]aceta N,N-diethyl-2-[[4-imino-5-(3-met…

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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)	-1.07	9.05	-34.18	3	8	1	101	401.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	8.99	-14.27	2	8	0	100	400.508	7	↓ MOL2 SDF SMILES Flexibase

49539658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1R)-1-methyl 2-[[4-imino-5-(3-methoxyphenyl)-…

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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)	-0.86	7.75	-34.27	4	8	1	110	401.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	7.69	-14.32	3	8	0	109	400.508	7	↓ MOL2 SDF SMILES Flexibase

49539660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1S)-1-methyl 2-[[4-imino-5-(3-methoxyphenyl)-…

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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)	-0.86	7.75	-34.26	4	8	1	110	401.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	7.69	-14.35	3	8	0	109	400.508	7	↓ MOL2 SDF SMILES Flexibase

49539676

Analogs

33705853

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[[5-(4-chloro-3-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl] N-butyl-2-[[5-(4-chloro-3-methyl…

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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)	0.39	9.32	-34.44	4	7	1	101	419.962	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	9.25	-11.68	3	7	0	99	418.954	7	↓ MOL2 SDF SMILES Flexibase

49539677

Analogs

33705853

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-chloro-3-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-die 2-[[5-(4-chloro-3-methyl-phenyl)…

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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)	-0.05	10.86	-34	3	7	1	92	419.962	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	10.79	-11.61	2	7	0	91	418.954	6	↓ MOL2 SDF SMILES Flexibase

49539690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1R)-1-methylpr 2-[[5-(4-ethylphenyl)-4-imino-3-…

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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)	0.02	9.89	-32.31	4	7	1	101	399.544	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	9.9	-13.84	3	7	0	99	398.536	7	↓ MOL2 SDF SMILES Flexibase

49539697

Analogs

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Popular Name: 2-[[5-(3-chloro-2-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1R) 2-[[5-(3-chloro-2-methyl-phenyl)…

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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	9.62	-33.43	4	7	1	101	419.962	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	9.57	-12.27	3	7	0	99	418.954	6	↓ MOL2 SDF SMILES Flexibase

49539698

Analogs

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Popular Name: 2-[[5-(3-chloro-2-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1S) 2-[[5-(3-chloro-2-methyl-phenyl)…

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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	9.62	-33.39	4	7	1	101	419.962	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	9.57	-12.31	3	7	0	99	418.954	6	↓ MOL2 SDF SMILES Flexibase

49539735

Analogs

33671980

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Popular Name: N-butyl-2-[[4-imino-3-methyl-5-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide N-butyl-2-[[4-imino-3-methyl-5-(…

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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)	-0.22	8.89	-32.41	4	7	1	101	385.517	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	8.82	-12.73	3	7	0	99	384.509	7	↓ MOL2 SDF SMILES Flexibase

49539740

Analogs

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Popular Name: 2-[[4-imino-3-methyl-5-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1S)-1-methylpropyl]a 2-[[4-imino-3-methyl-5-(p-tolyl)…

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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)	-0.44	9.13	-32.12	4	7	1	101	385.517	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	9.05	-12.7	3	7	0	99	384.509	6	↓ MOL2 SDF SMILES Flexibase

49539744

Analogs

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Popular Name: (2S)-2-[[4-imino-3-methyl-5-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)b (2S)-2-[[4-imino-3-methyl-5-(p-t…

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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)	-0.80	7.81	-31.87	4	8	1	110	415.543	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	7.77	-14.86	3	8	0	109	414.535	8	↓ MOL2 SDF SMILES Flexibase

49539746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-imino-3-methyl-5-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)b (2R)-2-[[4-imino-3-methyl-5-(p-t…

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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)	-0.80	7.84	-32.42	4	8	1	110	415.543	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	7.82	-16.98	3	8	0	109	414.535	8	↓ MOL2 SDF SMILES Flexibase

49539774

Analogs

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Popular Name: 2-[[5-(3-chlorophenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1R)-1-methylp 2-[[5-(3-chlorophenyl)-4-imino-3…

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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)	-0.24	8.97	-35.09	4	7	1	101	405.935	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	8.91	-12.61	3	7	0	99	404.927	6	↓ MOL2 SDF SMILES Flexibase

49539776

Analogs

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Popular Name: 2-[[5-(3-chlorophenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1S)-1-methylp 2-[[5-(3-chlorophenyl)-4-imino-3…

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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)	-0.24	8.97	-35.11	4	7	1	101	405.935	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	8.91	-12.61	3	7	0	99	404.927	6	↓ MOL2 SDF SMILES Flexibase

49539778

Analogs

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Popular Name: (2R)-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxy (2R)-2-[[5-(3-chlorophenyl)-4-im…

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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)	-0.60	7.69	-35.51	4	8	1	110	435.961	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	7.66	-16.88	3	8	0	109	434.953	8	↓ MOL2 SDF SMILES Flexibase

49539794

Analogs

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Popular Name: N-butyl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide N-butyl-2-[[4-imino-5-(4-methoxy…

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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)	-0.61	7.51	-33.74	4	8	1	110	401.516	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	7.45	-13.14	3	8	0	109	400.508	8	↓ MOL2 SDF SMILES Flexibase

49539796

Analogs

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Popular Name: N,N-diethyl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]aceta N,N-diethyl-2-[[4-imino-5-(4-met…

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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)	-1.05	9.04	-33.33	3	8	1	101	401.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	8.97	-13.09	2	8	0	100	400.508	7	↓ MOL2 SDF SMILES Flexibase

49539803

Analogs

33690077
37867784

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-N-ethyl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]a N-butyl-N-ethyl-2-[[4-imino-5-(4…

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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)	0.01	10.6	-33.16	3	8	1	101	429.57	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	10.51	-12.93	2	8	0	100	428.562	9	↓ MOL2 SDF SMILES Flexibase

49539814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide N-butyl-2-[[5-(2-ethylphenyl)-4-…

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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)	0.20	9.13	-31.93	4	7	1	101	399.544	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	9.09	-12.57	3	7	0	99	398.536	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 581529
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 581529 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581529&filter.purchasability=annotated

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "581529"        

    });
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