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ZINC Item

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2081450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 2-[({4-nitro-3,5-dimethyl-1H-pyr…

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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)	1.70	-2.58	-18.65	3	9	0	135	391.453	5	↓ MOL2 SDF SMILES Flexibase

2081451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 2-[({4-nitro-3,5-dimethyl-1H-pyr…

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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)	1.70	-2.58	-19.64	3	9	0	135	391.453	5	↓ MOL2 SDF SMILES Flexibase

2081461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 2-[({3-nitro-5-methyl-1H-pyrazol…

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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)	1.68	-2.59	-20.6	3	9	0	135	377.426	5	↓ MOL2 SDF SMILES Flexibase

2081462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 2-[({3-nitro-5-methyl-1H-pyrazol…

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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)	1.68	-2.59	-22.56	3	9	0	135	377.426	5	↓ MOL2 SDF SMILES Flexibase

2082103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate propyl 2-({[4-bromo-5-methyl-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)	4.88	1.63	-15.53	1	1	0	73	508.36	6	↓ MOL2 SDF SMILES Flexibase

2082138

Analogs

2782336

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide 2-[4-bromo-5-methyl-3-(trifluoro…

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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)	5.73	3.19	-13.77	1	5	0	70	503.388	5	↓ MOL2 SDF SMILES Flexibase

2082139

Analogs

2782336

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide 2-[4-bromo-5-methyl-3-(trifluoro…

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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)	5.73	3.22	-13.94	1	5	0	70	503.388	5	↓ MOL2 SDF SMILES Flexibase

2082144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-tert-butyl-2-[({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 6-tert-butyl-2-[({4-chloro-3-nit…

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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	-1.84	-20.34	3	9	0	135	453.952	6	↓ MOL2 SDF SMILES Flexibase

2082145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-tert-butyl-2-[({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 6-tert-butyl-2-[({4-chloro-3-nit…

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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	-1.84	-20.31	3	9	0	135	453.952	6	↓ MOL2 SDF SMILES Flexibase

2082243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-tert-butyl-2-[({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 6-tert-butyl-2-[({3-nitro-5-meth…

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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)	3.00	-1.67	-22.34	3	9	0	135	419.507	6	↓ MOL2 SDF SMILES Flexibase

2082244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-tert-butyl-2-[({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 6-tert-butyl-2-[({3-nitro-5-meth…

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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)	3.00	-1.67	-20.34	3	9	0	135	419.507	6	↓ MOL2 SDF SMILES Flexibase

2082324

Analogs

6599722
6599724

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate methyl 2-({[4-bromo-5-methyl-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)	5.80	2.88	-15.51	1	6	0	73	536.414	7	↓ MOL2 SDF SMILES Flexibase

2082325

Analogs

6599722
6599724

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate methyl 2-({[4-bromo-5-methyl-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)	5.80	2.88	-15.48	1	6	0	73	536.414	7	↓ MOL2 SDF SMILES Flexibase

2082938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propyl 2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate propyl 2-({[5-methyl-3-(trifluor…

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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)	4.14	2.48	-16.17	1	6	0	73	429.464	8	↓ MOL2 SDF SMILES Flexibase

2083623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propyl 2-[({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate propyl 2-[({3-nitro-5-methyl-1H-…

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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)	3.09	10.91	-19.76	1	9	0	119	406.464	8	↓ MOL2 SDF SMILES Flexibase

2084498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 2-[({4-chloro-3-nitro-5-methyl-1…

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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)	2.28	-2.76	-20.49	3	9	0	135	411.871	5	↓ MOL2 SDF SMILES Flexibase

2084499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 2-[({4-chloro-3-nitro-5-methyl-1…

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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)	2.28	-2.76	-22.37	3	9	0	135	411.871	5	↓ MOL2 SDF SMILES Flexibase

2092698

Analogs

2777650
649890

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide N-(6-tert-butyl-3-cyano-4,5,6,7-…

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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)	4.99	3.99	-13.5	1	5	0	70	424.492	5	↓ MOL2 SDF SMILES Flexibase

2092703

Analogs

649908
649913

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 2-[({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ethyl 2-[({3-nitro-5-methyl-1H-p…

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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)	3.06	1.41	-19.06	1	9	0	119	406.464	7	↓ MOL2 SDF SMILES Flexibase

2092715

Analogs

649908
649913

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2-[({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate methyl 2-[({3-nitro-5-methyl-1H-…

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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)	2.69	1.43	-20.32	1	9	0	119	392.437	6	↓ MOL2 SDF SMILES Flexibase

2782335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen (2S)-2-[4-bromo-3-(difluoromethy…

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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)	3.93	9.2	-16.38	1	5	0	71	443.317	4	↓ MOL2 SDF SMILES Flexibase

2782336

Analogs

2802727
825514

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen (2R)-2-[4-bromo-3-(difluoromethy…

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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)	3.93	9.2	-16.33	1	5	0	71	443.317	4	↓ MOL2 SDF SMILES Flexibase

2782469

Analogs

2782470
2782471
2782472

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(3-methyl-4-nitro-pyrazol-1-yl (2S)-N-[(6S)-3-cyano-6-methyl-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)	2.78	8.98	-13.54	1	8	0	117	373.438	4	↓ MOL2 SDF SMILES Flexibase

2782470

Analogs

2782471
2782472
2782469

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(3-methyl-4-nitro-pyrazol-1-yl (2R)-N-[(6S)-3-cyano-6-methyl-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)	2.78	8.99	-13.56	1	8	0	117	373.438	4	↓ MOL2 SDF SMILES Flexibase

2782471

Analogs

2782472
2782469
2782470

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(3-methyl-4-nitro-pyrazol-1-yl (2S)-N-[(6R)-3-cyano-6-methyl-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)	2.78	1.86	-13.53	1	8	0	116	373.438	4	↓ MOL2 SDF SMILES Flexibase

2782472

Analogs

2782469
2782470

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(3-methyl-4-nitro-pyrazol-1-yl (2R)-N-[(6R)-3-cyano-6-methyl-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)	2.78	1.86	-13.56	1	8	0	116	373.438	4	↓ MOL2 SDF SMILES Flexibase

2782585

Analogs

2790906
2790907
2790908
2790909
2791985

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-chloro-3-methyl-pyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-y (2S)-2-(4-chloro-3-methyl-pyrazo…

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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)	3.50	1.26	-10.74	1	5	0	70	362.886	3	↓ MOL2 SDF SMILES Flexibase

2782586

Analogs

2790906
2790907
2790908
2790909
2791985

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-chloro-3-methyl-pyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-y (2R)-2-(4-chloro-3-methyl-pyrazo…

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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)	3.50	1.26	-10.73	1	5	0	70	362.886	3	↓ MOL2 SDF SMILES Flexibase

2782587

Analogs

2790906
2790907
2790908
2790909
2791985

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-chloro-3-methyl-pyrazol-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-y (2S)-2-(4-chloro-3-methyl-pyrazo…

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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)	3.50	1.26	-10.72	1	5	0	70	362.886	3	↓ MOL2 SDF SMILES Flexibase

2782588

Analogs

2790906
2790907
2790908
2790909
2791985

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-chloro-3-methyl-pyrazol-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-y (2R)-2-(4-chloro-3-methyl-pyrazo…

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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)	3.50	1.26	-10.73	1	5	0	70	362.886	3	↓ MOL2 SDF SMILES Flexibase

2785348

Analogs

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Popular Name: ethyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ethyl 2-({[3,5-bis(difluoromethy…

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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)	3.84	2.96	-14.77	0	1	0	73	433.427	6	↓ MOL2 SDF SMILES Flexibase

2786231

Analogs

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Popular Name: 2-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophe 2-[[2-[5-methyl-4-nitro-3-(trifl…

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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)	3.15	2.93	-19.21	1	9	0	119	446.407	7	↓ MOL2 SDF SMILES Flexibase

2790906

Analogs

2790907
2790908
2790909
2782585
2782586

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Popular Name: (2S)-2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen- (2S)-2-(4-bromo-3-methyl-pyrazol…

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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)	4.96	10.41	-10.49	1	5	0	71	449.418	4	↓ MOL2 SDF SMILES Flexibase

2790907

Analogs

2790908
2790909
2782585
2782586

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Popular Name: (2R)-2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen- (2R)-2-(4-bromo-3-methyl-pyrazol…

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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)	4.96	10.41	-10.51	1	5	0	71	449.418	4	↓ MOL2 SDF SMILES Flexibase

2790908

Analogs

2790909
2782585
2782586

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen- (2S)-2-(4-bromo-3-methyl-pyrazol…

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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)	4.96	10.4	-10.47	1	5	0	71	449.418	4	↓ MOL2 SDF SMILES Flexibase

2790909

Analogs

2782585
2782586

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen- (2R)-2-(4-bromo-3-methyl-pyrazol…

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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)	4.96	10.41	-10.51	1	5	0	71	449.418	4	↓ MOL2 SDF SMILES Flexibase

2791647

Analogs

2791648

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Popular Name: 2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl] 2-(4-bromo-3-methyl-pyrazol-1-yl…

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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)	4.59	9.91	-13.18	1	5	0	71	435.391	4	↓ MOL2 SDF SMILES Flexibase

2791648

Analogs

2791647

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl] 2-(4-bromo-3-methyl-pyrazol-1-yl…

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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)	4.59	9.91	-13.2	1	5	0	71	435.391	4	↓ MOL2 SDF SMILES Flexibase

2802727

Analogs

2782336

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Popular Name: (2S)-2-(4-bromo-5-methyl-pyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)propionamide (2S)-2-(4-bromo-5-methyl-pyrazol…

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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)	3.15	0.38	-12.06	1	5	0	70	393.31	3	↓ MOL2 SDF SMILES Flexibase

2802728

Analogs

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Popular Name: (2R)-2-(4-bromo-5-methyl-pyrazol-1-yl)-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)propionamide (2R)-2-(4-bromo-5-methyl-pyrazol…

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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)	3.15	0.38	-11.92	1	5	0	70	393.31	3	↓ MOL2 SDF SMILES Flexibase

64539568

Analogs

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Popular Name: 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide 2-[[2-(3,5-dimethylpyrazol-1-yl)…

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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)	1.34	3.97	-16.37	3	6	0	90	332.429	4	↓ MOL2 SDF SMILES Flexibase

64539616

Analogs

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Popular Name: 2-[[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxa 2-[[2-[3,5-bis(trifluoromethyl)p…

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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)	3.17	4.69	-14.23	3	6	0	90	440.369	6	↓ MOL2 SDF SMILES Flexibase

64539928

Analogs

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Popular Name: 2-[[2-[3-tert-butyl-4-(dimethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophe 2-[[2-[3-tert-butyl-4-(dimethyla…

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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	6.93	-53.56	4	7	1	94	418.587	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.93	-16.87	3	7	0	93	417.579	7	↓ MOL2 SDF SMILES Flexibase

64540180

Analogs

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Popular Name: 2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophen 2-[[2-[4-(aminomethyl)-3-(triflu…

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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)	1.14	1.95	-58.56	6	7	1	118	402.422	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	1.6	-21.04	5	7	0	116	401.414	6	↓ MOL2 SDF SMILES Flexibase

64540286

Analogs

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Popular Name: 2-[[2-[4-(dimethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzo 2-[[2-[4-(dimethylaminomethyl)-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)	1.76	5.75	-52.16	4	7	1	94	430.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	3.55	-20.11	3	7	0	93	429.468	7	↓ MOL2 SDF SMILES Flexibase

64540287

Analogs

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Popular Name: 2-[[2-[4-[(isopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobe 2-[[2-[4-[(isopropylamino)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)	2.19	5.22	-52.32	5	7	1	107	444.503	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.23	-20.44	4	7	0	102	443.495	8	↓ MOL2 SDF SMILES Flexibase

64548611

Analogs

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Popular Name: 2-[[2-[3-tert-butyl-4-[(isopropylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothio 2-[[2-[3-tert-butyl-4-[(isopropy…

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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)	3.00	6.54	-49.85	5	7	1	107	432.614	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	5.91	-17.03	4	7	0	102	431.606	8	↓ MOL2 SDF SMILES Flexibase

64549344

Analogs

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Popular Name: 2-[[2-[4-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahy 2-[[2-[4-[(2-methoxyethylamino)m…

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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)	1.50	3.83	-52.68	5	8	1	116	460.502	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	2.73	-20.85	4	8	0	111	459.494	10	↓ MOL2 SDF SMILES Flexibase

64549397

Analogs

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Popular Name: 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzot 2-[[2-[4-(diethylaminomethyl)-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)	2.51	7.12	-49.83	4	7	1	94	458.53	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.33	-19.9	3	7	0	93	457.522	9	↓ MOL2 SDF SMILES Flexibase

64549512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[4-(methylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzoth 2-[[2-[4-(methylaminomethyl)-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)	1.52	3.82	-53.83	5	7	1	107	416.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.64	-20.67	4	7	0	102	415.441	7	↓ MOL2 SDF SMILES Flexibase

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