ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12032992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(4-nitrophenyl)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]prop-2-ena (Z)-3-(4-nitrophenyl)-N-[2-(4-ni…

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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)	2.60	-2.33	-26.69	1	12	0	173	469.435	6	↓ MOL2 SDF SMILES Flexibase

12032993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]benzofuran-2-carboxamide N-[2-(4-nitrophenyl)-5,5-dioxo-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)	2.57	-2.79	-16.62	1	10	0	140	438.421	4	↓ MOL2 SDF SMILES Flexibase

12032994

Analogs

12032998
12032999
12033002
8910607
8910612

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-oxo-1-phenyl-pyrrolidine (3R)-N-[2-(4-nitrophenyl)-5,5-di…

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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)	1.38	-3.57	-26.58	1	11	0	147	481.49	5	↓ MOL2 SDF SMILES Flexibase

12032995

Analogs

8910611

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-methoxyphenyl)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-oxo- (3S)-1-(3-methoxyphenyl)-N-[2-(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)	1.41	-3.46	-31.46	1	12	0	156	511.516	6	↓ MOL2 SDF SMILES Flexibase

12032996

Analogs

12032997

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-methoxyphenyl)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-oxo- (3S)-1-(4-methoxyphenyl)-N-[2-(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)	1.44	-3.56	-30.4	1	12	0	156	511.516	6	↓ MOL2 SDF SMILES Flexibase

12032997

Analogs

12032996

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-methoxyphenyl)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-oxo- (3R)-1-(4-methoxyphenyl)-N-[2-(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)	1.44	-3.49	-30.93	1	12	0	156	511.516	6	↓ MOL2 SDF SMILES Flexibase

12032998

Analogs

12032999
12033002
12032994
8910612
8910607

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-1-(o-tolyl)-5-oxo-pyrrolid (3S)-N-[2-(4-nitrophenyl)-5,5-di…

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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)	1.78	-2.62	-26.18	1	11	0	147	495.517	5	↓ MOL2 SDF SMILES Flexibase

12032999

Analogs

12033002
12032994
12032998
8910612

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-1-(o-tolyl)-5-oxo-pyrrolid (3R)-N-[2-(4-nitrophenyl)-5,5-di…

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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)	1.78	-2.48	-26.05	1	11	0	147	495.517	5	↓ MOL2 SDF SMILES Flexibase

12033000

Analogs

12033001
12033006
8910615

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(m-tolyl)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-oxo-pyrrolid (3S)-1-(m-tolyl)-N-[2-(4-nitroph…

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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)	1.80	-3.16	-28.33	1	11	0	147	495.517	5	↓ MOL2 SDF SMILES Flexibase

12033001

Analogs

12033006
12033000
8910615

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(m-tolyl)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-oxo-pyrrolid (3R)-1-(m-tolyl)-N-[2-(4-nitroph…

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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)	1.80	-3.17	-30.06	1	11	0	147	495.517	5	↓ MOL2 SDF SMILES Flexibase

12033002

Analogs

12032994
12032998
12032999

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-oxo-1-(p-tolyl)pyrrolidi (3R)-N-[2-(4-nitrophenyl)-5,5-di…

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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)	1.83	-3.25	-26.64	1	11	0	147	495.517	5	↓ MOL2 SDF SMILES Flexibase

12033003

Analogs

8910614

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-fluorophenyl)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-oxo-p (3S)-1-(4-fluorophenyl)-N-[2-(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)	1.54	-2.83	-30.02	1	11	0	147	499.48	5	↓ MOL2 SDF SMILES Flexibase

12033004

Analogs

12033005

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-chlorophenyl)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-oxo-p (3S)-1-(4-chlorophenyl)-N-[2-(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)	2.06	-3.71	-29.44	1	11	0	147	515.935	5	↓ MOL2 SDF SMILES Flexibase

12033005

Analogs

12033004

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-chlorophenyl)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-oxo-p (3R)-1-(4-chlorophenyl)-N-[2-(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)	2.06	-3.72	-26.52	1	11	0	147	515.935	5	↓ MOL2 SDF SMILES Flexibase

12033006

Analogs

12033000
12033001
8910615

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,4-dimethylphenyl)-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-o (3R)-1-(3,4-dimethylphenyl)-N-[2…

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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)	2.20	-2.95	-30.23	1	11	0	147	509.544	5	↓ MOL2 SDF SMILES Flexibase

12033007

Analogs

8910405

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-meth 2-(4-chlorophenoxy)-N-[2-(2,4-di…

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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)	4.54	-2.46	-17.81	1	7	0	90	473.982	5	↓ MOL2 SDF SMILES Flexibase

12033008

Analogs

3009720
8910407

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-(1-naphthyloxy)acetamide N-[2-(2,4-dimethylphenyl)-5,5-di…

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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)	4.21	-2.66	-21	1	7	0	90	461.543	5	↓ MOL2 SDF SMILES Flexibase

12033009

Analogs

8910408

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetam N-[2-(2,4-dimethylphenyl)-5,5-di…

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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)	2.66	-2.6	-22.6	1	8	0	100	441.509	6	↓ MOL2 SDF SMILES Flexibase

12033010

Analogs

12033011
3009711
8910410
8910664

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-(3-methoxyphenoxy)acetam N-[2-(2,4-dimethylphenyl)-5,5-di…

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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)	3.08	-2.84	-22.91	1	8	0	100	441.509	6	↓ MOL2 SDF SMILES Flexibase

12033011

Analogs

12033013
12033010
3009711
8910664

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-(4-methoxyphenoxy)acetam N-[2-(2,4-dimethylphenyl)-5,5-di…

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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)	3.11	-2.84	-20.82	1	8	0	100	441.509	6	↓ MOL2 SDF SMILES Flexibase

12033012

Analogs

5078021

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-(2-methylphenoxy)acetami N-[2-(2,4-dimethylphenyl)-5,5-di…

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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)	3.45	-2.46	-19.18	1	7	0	90	425.51	5	↓ MOL2 SDF SMILES Flexibase

12033013

Analogs

5078025
12033011
3009711

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-(3-methylphenoxy)acetami N-[2-(2,4-dimethylphenyl)-5,5-di…

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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)	3.48	-2.54	-20.21	1	7	0	90	425.51	5	↓ MOL2 SDF SMILES Flexibase

12033014

Analogs

5078030

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-(4-fluorophenoxy)acetami N-[2-(2,4-dimethylphenyl)-5,5-di…

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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)	3.21	-2.13	-20.73	1	7	0	90	429.473	5	↓ MOL2 SDF SMILES Flexibase

12033015

Analogs

8910414

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-(4-ethoxyphenyl)acetamid N-[2-(2,4-dimethylphenyl)-5,5-di…

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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)	3.61	-2.77	-19.26	1	7	0	90	439.537	6	↓ MOL2 SDF SMILES Flexibase

12033016

Analogs

5078036

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]acetamid 2-(4-chlorophenyl)-N-[2-(2,4-dim…

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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)	3.85	-2.95	-18.45	1	6	0	81	429.929	4	↓ MOL2 SDF SMILES Flexibase

12033017

Analogs

8910638
8910639
8910640

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-5-oxo-1-phenyl-pyrrol (3S)-N-[2-(2,4-dimethylphenyl)-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)	2.46	-3.38	-22.68	1	8	0	101	464.547	4	↓ MOL2 SDF SMILES Flexibase

12033018

Analogs

12033019
8910424
8910425

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-1-(2-methoxyphenyl)-5 (3S)-N-[2-(2,4-dimethylphenyl)-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)	2.47	-3.05	-27.98	1	9	0	111	494.573	5	↓ MOL2 SDF SMILES Flexibase

12033019

Analogs

12033018
8910424
8910425

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-1-(2-methoxyphenyl)-5 (3R)-N-[2-(2,4-dimethylphenyl)-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)	2.47	-3	-24.81	1	9	0	111	494.573	5	↓ MOL2 SDF SMILES Flexibase

12033020

Analogs

12033021
8910426
8910428

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-1-(3-methoxyphenyl)-5 (3S)-N-[2-(2,4-dimethylphenyl)-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)	2.49	-3.4	-29.14	1	9	0	111	494.573	5	↓ MOL2 SDF SMILES Flexibase

12033021

Analogs

12033020
8910426
8910428

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-1-(3-methoxyphenyl)-5 (3R)-N-[2-(2,4-dimethylphenyl)-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)	2.49	-3.3	-30.06	1	9	0	111	494.573	5	↓ MOL2 SDF SMILES Flexibase

12033022

Analogs

12033023
8910429
8910431

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Popular Name: (3S)-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-1-(4-methoxyphenyl)-5 (3S)-N-[2-(2,4-dimethylphenyl)-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)	2.51	-3.39	-30.15	1	9	0	111	494.573	5	↓ MOL2 SDF SMILES Flexibase

12033023

Analogs

12033022
8910429
8910431

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Popular Name: (3R)-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-1-(4-methoxyphenyl)-5 (3R)-N-[2-(2,4-dimethylphenyl)-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)	2.51	-3.32	-27.39	1	9	0	111	494.573	5	↓ MOL2 SDF SMILES Flexibase

23006611

Analogs

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Popular Name: N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)-N'-(2-morpholinoethyl)oxamide N-(5,5-dioxo-2-phenyl-4,6-dihydr…

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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)	-0.69	0.54	-17.18	2	10	0	123	433.49	6	↓ MOL2 SDF SMILES Flexibase

23006616

Analogs

20779964

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Popular Name: N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)-N'-(3-morpholinopropyl)oxamide N-(5,5-dioxo-2-phenyl-4,6-dihydr…

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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)	-0.41	1.32	-17.43	2	10	0	123	447.517	7	↓ MOL2 SDF SMILES Flexibase

23006622

Analogs

10219830

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Popular Name: N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-o N-[2-(4-fluorophenyl)-5,5-dioxo-…

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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	2.54	-13.68	1	9	0	105	421.454	3	↓ MOL2 SDF SMILES Flexibase

23006626

Analogs

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Popular Name: N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-o N-[2-(4-chlorophenyl)-5,5-dioxo-…

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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)	0.25	2.99	-13.34	1	9	0	105	437.909	3	↓ MOL2 SDF SMILES Flexibase

23006630

Analogs

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Popular Name: N-[5,5-dioxo-2-(p-tolyl)-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxo-acet N-[5,5-dioxo-2-(p-tolyl)-4,6-dih…

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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	3.14	-14.17	1	9	0	105	417.491	3	↓ MOL2 SDF SMILES Flexibase

23944331

Analogs

10250470

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Popular Name: N-[5,5-dioxo-2-(p-tolyl)-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-N'-(2-hydroxyethyl)oxamide N-[5,5-dioxo-2-(p-tolyl)-4,6-dih…

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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)	-0.74	-0.64	-17.81	3	9	0	130	378.41	5	↓ MOL2 SDF SMILES Flexibase

23944335

Analogs

10250474

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Popular Name: N-[5,5-dioxo-2-(p-tolyl)-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-N'-(3-hydroxypropyl)oxamide N-[5,5-dioxo-2-(p-tolyl)-4,6-dih…

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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)	-0.47	0.09	-17.9	3	9	0	130	392.437	6	↓ MOL2 SDF SMILES Flexibase

23944339

Analogs

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Popular Name: N-[5,5-dioxo-2-(p-tolyl)-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]ox N-[5,5-dioxo-2-(p-tolyl)-4,6-dih…

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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)	-0.09	4.59	-22.58	2	10	0	130	459.528	7	↓ MOL2 SDF SMILES Flexibase

23944343

Analogs

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Popular Name: N'-[(2R)-2-hydroxypropyl]-N-[2-(m-tolyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]oxamide N'-[(2R)-2-hydroxypropyl]-N-[2-(…

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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)	-0.19	0.17	-17.46	3	9	0	130	392.437	5	↓ MOL2 SDF SMILES Flexibase

23944347

Analogs

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Popular Name: N'-[(2S)-2-hydroxypropyl]-N-[2-(m-tolyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]oxamide N'-[(2S)-2-hydroxypropyl]-N-[2-(…

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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)	-0.19	0.1	-17.66	3	9	0	130	392.437	5	↓ MOL2 SDF SMILES Flexibase

23944351

Analogs

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Popular Name: N-[(1S)-1-(hydroxymethyl)propyl]-N'-[2-(m-tolyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]oxam N-[(1S)-1-(hydroxymethyl)propyl]…

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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)	0.31	1.21	-16.73	3	9	0	130	406.464	6	↓ MOL2 SDF SMILES Flexibase

23944355

Analogs

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Popular Name: N-[(1R)-1-(hydroxymethyl)propyl]-N'-[2-(m-tolyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]oxam N-[(1R)-1-(hydroxymethyl)propyl]…

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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)	0.31	1.19	-16.7	3	9	0	130	406.464	6	↓ MOL2 SDF SMILES Flexibase

23944359

Analogs

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Popular Name: N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(m-tolyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]oxamide N'-[2-(2-hydroxyethoxy)ethyl]-N-…

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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)	-0.67	-0.41	-19.65	3	10	0	140	422.463	8	↓ MOL2 SDF SMILES Flexibase

23944364

Analogs

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Popular Name: N'-[(1S,2R)-2-methylcyclohexyl]-N-[2-(m-tolyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]oxamid N'-[(1S,2R)-2-methylcyclohexyl]-…

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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)	2.22	6.67	-14.27	2	8	0	110	430.53	4	↓ MOL2 SDF SMILES Flexibase

23944368

Analogs

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Popular Name: N'-[(1S,2S)-2-methylcyclohexyl]-N-[2-(m-tolyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]oxamid N'-[(1S,2S)-2-methylcyclohexyl]-…

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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)	2.22	6.06	-15.34	2	8	0	110	430.53	4	↓ MOL2 SDF SMILES Flexibase

23944373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(1R,2R)-2-methylcyclohexyl]-N-[2-(m-tolyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]oxamid N'-[(1R,2R)-2-methylcyclohexyl]-…

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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)	2.22	6.27	-14.92	2	8	0	110	430.53	4	↓ MOL2 SDF SMILES Flexibase

23944376

Analogs

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Popular Name: N'-[(1R,2S)-2-methylcyclohexyl]-N-[2-(m-tolyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]oxamid N'-[(1R,2S)-2-methylcyclohexyl]-…

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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)	2.22	6.48	-14.9	2	8	0	110	430.53	4	↓ MOL2 SDF SMILES Flexibase

23944380

Analogs

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Popular Name: N-(3-diethylaminopropyl)-N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]o N-(3-diethylaminopropyl)-N'-[2-(…

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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)	1.53	6.84	-52.05	3	9	1	115	462.596	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 81793 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=81793&filter.purchasability=annotated

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<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', {
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