ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2782634

Analogs

2782635
2782636
2782637

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[(4-chloro-2,5-dimethyl-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2 (6R,7R)-7-[(4-chloro-2,5-dimethy…

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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	-2.3	-57.07	1	8	-1	107	369.81	3	↓ MOL2 SDF SMILES Flexibase

2782635

Analogs

2782636
2782637
2782634

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[(4-chloro-2,5-dimethyl-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2 (6R,7S)-7-[(4-chloro-2,5-dimethy…

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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	-2.44	-62.96	1	8	-1	107	369.81	3	↓ MOL2 SDF SMILES Flexibase

2782636

Analogs

2782637
2782634
2782635

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[(4-chloro-2,5-dimethyl-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2 (6S,7R)-7-[(4-chloro-2,5-dimethy…

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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	-2.77	-57.28	1	8	-1	107	369.81	3	↓ MOL2 SDF SMILES Flexibase

2782637

Analogs

2782634
2782635

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[(4-chloro-2,5-dimethyl-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2 (6S,7S)-7-[(4-chloro-2,5-dimethy…

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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	-2.97	-66.28	1	8	-1	107	369.81	3	↓ MOL2 SDF SMILES Flexibase

2783374

Analogs

2783375
2783376
2783377

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[(2,5-dimethylpyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-e (6R,7R)-7-[(2,5-dimethylpyrazole…

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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	-2.24	-62.95	1	8	-1	107	335.365	3	↓ MOL2 SDF SMILES Flexibase

2783375

Analogs

2783376
2783377
2783374

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[(2,5-dimethylpyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-e (6R,7S)-7-[(2,5-dimethylpyrazole…

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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	-2.47	-61.6	1	8	-1	107	335.365	3	↓ MOL2 SDF SMILES Flexibase

2783376

Analogs

2783377
2783374
2783375

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[(2,5-dimethylpyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-e (6S,7R)-7-[(2,5-dimethylpyrazole…

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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	-2.5	-60.83	1	8	-1	107	335.365	3	↓ MOL2 SDF SMILES Flexibase

2783377

Analogs

2783374
2783375

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[(2,5-dimethylpyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-e (6S,7S)-7-[(2,5-dimethylpyrazole…

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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	-1.7	-60.98	1	8	-1	107	335.365	3	↓ MOL2 SDF SMILES Flexibase

2783380

Analogs

2783381
2783382
2783383
2784991
2784992

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1 (6S,7S)-7-[[4-chloro-2-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)	1.54	-1.16	-65.98	1	8	-1	107	423.78	4	↓ MOL2 SDF SMILES Flexibase

2783381

Analogs

2783382
2783383
2784991
2784992
2784993

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1 (6R,7S)-7-[[4-chloro-2-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)	1.54	-0.57	-62.74	1	8	-1	107	423.78	4	↓ MOL2 SDF SMILES Flexibase

2783382

Analogs

2783383
2784991
2784992
2784993
2783380

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1 (6S,7R)-7-[[4-chloro-2-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)	1.54	-0.96	-56.47	1	8	-1	107	423.78	4	↓ MOL2 SDF SMILES Flexibase

2783383

Analogs

2784991
2784992
2784993
2783380

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1 (6R,7R)-7-[[4-chloro-2-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)	1.54	-0.43	-54.68	1	8	-1	107	423.78	4	↓ MOL2 SDF SMILES Flexibase

2783724

Analogs

2783725
2783726
2783727

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[(2,5-dimethyl-4-nitro-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2. (6R,7R)-7-[(2,5-dimethyl-4-nitro…

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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	4.94	-57.09	1	11	-1	153	380.362	4	↓ MOL2 SDF SMILES Flexibase

2783725

Analogs

2783726
2783727
2783724

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[(2,5-dimethyl-4-nitro-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2. (6R,7S)-7-[(2,5-dimethyl-4-nitro…

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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	4.76	-68.54	1	11	-1	153	380.362	4	↓ MOL2 SDF SMILES Flexibase

2783726

Analogs

2783727
2783724
2783725

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[(2,5-dimethyl-4-nitro-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2. (6S,7R)-7-[(2,5-dimethyl-4-nitro…

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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	3.87	-60.82	1	11	-1	153	380.362	4	↓ MOL2 SDF SMILES Flexibase

2783727

Analogs

2783724
2783725

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[(2,5-dimethyl-4-nitro-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2. (6S,7S)-7-[(2,5-dimethyl-4-nitro…

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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	4.08	-72.49	1	11	-1	153	380.362	4	↓ MOL2 SDF SMILES Flexibase

2784405

Analogs

2784406
2784407
2784408

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[(4-chloro-2-ethyl-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oc (6R,7R)-7-[(4-chloro-2-ethyl-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)	0.78	-2.33	-62.27	1	8	-1	107	369.81	4	↓ MOL2 SDF SMILES Flexibase

2784406

Analogs

2784407
2784408
2784405

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[(4-chloro-2-ethyl-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oc (6R,7S)-7-[(4-chloro-2-ethyl-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)	0.78	-3.43	-62.28	1	8	-1	107	369.81	4	↓ MOL2 SDF SMILES Flexibase

2784407

Analogs

2784408
2784405
2784406

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[(4-chloro-2-ethyl-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oc (6S,7R)-7-[(4-chloro-2-ethyl-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)	0.78	-2.91	-61.84	1	8	-1	107	369.81	4	↓ MOL2 SDF SMILES Flexibase

2784408

Analogs

2784405
2784406

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[(4-chloro-2-ethyl-pyrazole-3-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oc (6S,7S)-7-[(4-chloro-2-ethyl-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)	0.78	-2.03	-57.74	1	8	-1	107	369.81	4	↓ MOL2 SDF SMILES Flexibase

2784463

Analogs

2784464
2784465
2784466

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[(4-bromo-2-ethyl-pyrazole-3-carbonyl)amino]-N-isobutyl-8-keto-3-methyl-5-thia-1-azabicycl (6R,7R)-7-[(4-bromo-2-ethyl-pyra…

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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)	1.90	-4.36	-18.76	2	8	0	96	470.393	6	↓ MOL2 SDF SMILES Flexibase

2784464

Analogs

2784465
2784466
2784463

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[(4-bromo-2-ethyl-pyrazole-3-carbonyl)amino]-N-isobutyl-8-keto-3-methyl-5-thia-1-azabicycl (6R,7S)-7-[(4-bromo-2-ethyl-pyra…

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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)	1.90	4.9	-18.49	2	8	0	96	470.393	6	↓ MOL2 SDF SMILES Flexibase

2784465

Analogs

2784466
2784463
2784464

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[(4-bromo-2-ethyl-pyrazole-3-carbonyl)amino]-N-isobutyl-8-keto-3-methyl-5-thia-1-azabicycl (6S,7R)-7-[(4-bromo-2-ethyl-pyra…

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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)	1.90	5.08	-26.28	2	8	0	96	470.393	6	↓ MOL2 SDF SMILES Flexibase

2784466

Analogs

2784463
2784465

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[(4-bromo-2-ethyl-pyrazole-3-carbonyl)amino]-N-isobutyl-8-keto-3-methyl-5-thia-1-azabicycl (6S,7S)-7-[(4-bromo-2-ethyl-pyra…

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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)	1.90	5.09	-19.93	2	8	0	96	470.393	6	↓ MOL2 SDF SMILES Flexibase

2784991

Analogs

2785569
6393808
2783383

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-8-keto-3-methyl-7-[[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-thia-1-azabicyc (6R,7S)-8-keto-3-methyl-7-[[2-me…

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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)	0.94	-0.6	-59.84	1	8	-1	107	389.335	4	↓ MOL2 SDF SMILES Flexibase

2784992

Analogs

2785569
6393808
2783383

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-8-keto-3-methyl-7-[[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-thia-1-azabicyc (6S,7R)-8-keto-3-methyl-7-[[2-me…

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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)	0.94	-0.75	-59.04	1	8	-1	107	389.335	4	↓ MOL2 SDF SMILES Flexibase

2784993

Analogs

2785569
6393808
2783383

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-8-keto-3-methyl-7-[[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-thia-1-azabicyc (6R,7R)-8-keto-3-methyl-7-[[2-me…

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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)	0.94	-0.37	-60.9	1	8	-1	107	389.335	4	↓ MOL2 SDF SMILES Flexibase

2785566

Analogs

2785567
2785568
2785569

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[4-bromo-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1- (6S,7S)-7-[[4-bromo-2-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)	1.67	4.23	-65.56	1	8	-1	107	468.231	4	↓ MOL2 SDF SMILES Flexibase

2785567

Analogs

2785568
2785569
2785566

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[4-bromo-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1- (6R,7S)-7-[[4-bromo-2-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)	1.67	5	-62.35	1	8	-1	107	468.231	4	↓ MOL2 SDF SMILES Flexibase

2785568

Analogs

2785569
2785566

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[4-bromo-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1- (6S,7R)-7-[[4-bromo-2-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)	1.67	4.82	-56.36	1	8	-1	107	468.231	4	↓ MOL2 SDF SMILES Flexibase

2785569

Analogs

2784991
2784992

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[4-bromo-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1- (6R,7R)-7-[[4-bromo-2-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)	1.67	5.18	-54.7	1	8	-1	107	468.231	4	↓ MOL2 SDF SMILES Flexibase

2785741

Analogs

2785742
2785743
2785744

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-8-keto-3-methyl-7-[(2-methyl-4-nitro-pyrazole-3-carbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oc (6S,7S)-8-keto-3-methyl-7-[(2-me…

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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	4.3	-58.6	1	11	-1	153	366.335	4	↓ MOL2 SDF SMILES Flexibase

2785742

Analogs

2785743
2785744
2785741

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-8-keto-3-methyl-7-[(2-methyl-4-nitro-pyrazole-3-carbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oc (6R,7S)-8-keto-3-methyl-7-[(2-me…

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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	3.16	-62.45	1	11	-1	153	366.335	4	↓ MOL2 SDF SMILES Flexibase

2785743

Analogs

2785744
2785741
2785742

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-8-keto-3-methyl-7-[(2-methyl-4-nitro-pyrazole-3-carbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oc (6S,7R)-8-keto-3-methyl-7-[(2-me…

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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	4.08	-57.86	1	11	-1	153	366.335	4	↓ MOL2 SDF SMILES Flexibase

2785744

Analogs

2785741
2785742

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-8-keto-3-methyl-7-[(2-methyl-4-nitro-pyrazole-3-carbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oc (6R,7R)-8-keto-3-methyl-7-[(2-me…

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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	4.2	-57.5	1	11	-1	153	366.335	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 234419
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 = 234419 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=234419&filter.purchasability=annotated

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', {
        "ring.id": "234419"        

    });
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