ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

2789587

Analogs

2789593
2789594
2789830
2789831
2789842

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxy-4-nitro-pyrazol-1-yl)methyl-dimethyl-BLAH (3-methoxy-4-nitro-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)	1.75	7.42	-18.64	0	10	0	116	359.371	4	↓ MOL2 SDF SMILES Flexibase

2789611

Analogs

2807988
2808251

Draw Identity 99% 90% 80% 70%

Popular Name: [4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl-dimethyl-BLAH [4-chloro-5-methyl-3-(trifluorom…

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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)	3.64	2.34	-11.95	0	6	0	60	400.817	3	↓ MOL2 SDF SMILES Flexibase

2789620

Analogs

2807938
2808251

Draw Identity 99% 90% 80% 70%

Popular Name: [4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl-dimethyl-BLAH [4-bromo-5-methyl-3-(trifluorome…

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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)	3.77	10.5	-12.13	0	6	0	61	445.268	3	↓ MOL2 SDF SMILES Flexibase

2789709

Analogs

2789951
2790077
2807938
2807988
2808251

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(difluoromethyl)-5-methyl-pyrazol-1-yl]methyl-dimethyl-BLAH [3-(difluoromethyl)-5-methyl-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)	2.68	1.87	-12.93	0	6	0	60	348.382	3	↓ MOL2 SDF SMILES Flexibase

2789842

Analogs

2790376
2789587

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-[(3-methoxy-4-nitro-pyrazol-1-yl)methyl]-methyl-BLAH ethyl-[(3-methoxy-4-nitro-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)	2.21	8.23	-18.57	0	10	0	116	373.398	5	↓ MOL2 SDF SMILES Flexibase

2789875

Analogs

2807988
2786642
2788976

Draw Identity 99% 90% 80% 70%

Popular Name: [4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl-ethyl-methyl-BLAH [4-chloro-5-methyl-3-(trifluorom…

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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)	4.11	11.18	-11.83	0	6	0	61	414.844	4	↓ MOL2 SDF SMILES Flexibase

2789947

Analogs

2789951
2790077
2807938
2807988
2808251

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]BLAH dimethyl-[[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)	3.03	2.51	-12.4	0	6	0	60	366.372	3	↓ MOL2 SDF SMILES Flexibase

2789977

Analogs

2790047
2790260
2790261

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(3-methoxy-4-nitro-pyrazol-1-yl)ethyl]-methyl-BLAHcarboxylic-acid-methyl-ester [(1R)-1-(3-methoxy-4-nitro-pyraz…

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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)	1.96	7.71	-16.23	0	12	0	142	417.407	6	↓ MOL2 SDF SMILES Flexibase

2789978

Analogs

2790047
2790260
2790261

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(3-methoxy-4-nitro-pyrazol-1-yl)ethyl]-methyl-BLAHcarboxylic-acid-methyl-ester [(1S)-1-(3-methoxy-4-nitro-pyraz…

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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)	1.96	7.7	-16.2	0	12	0	142	417.407	6	↓ MOL2 SDF SMILES Flexibase

2789983

Analogs

2790077
2786642
2788976
2789951

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(difluoromethyl)-5-methyl-pyrazol-1-yl]methyl-ethyl-methyl-BLAH [3-(difluoromethyl)-5-methyl-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)	3.14	2.04	-12.83	0	6	0	60	362.409	4	↓ MOL2 SDF SMILES Flexibase

2790047

Analogs

2790260
2790261
2790323
2790324
2790376

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[1-methyl-1-(4-nitropyrazol-1-yl)ethyl]BLAHcarboxylic-acid-ethyl-ester methyl-[1-methyl-1-(4-nitropyraz…

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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	11.31	-13.7	0	11	0	133	415.435	6	↓ MOL2 SDF SMILES Flexibase

2790155

Analogs

2786642
2788976
2789951

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-methyl-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]BLAH ethyl-methyl-[[5-methyl-3-(trifl…

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Activity (Go SEA)

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	2.68	-12.31	0	6	0	60	380.399	4	↓ MOL2 SDF SMILES Flexibase

2790260

Analogs

2790261
2790323
2790324
2790376
2791115

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(1R)-1-(4-nitropyrazol-1-yl)ethyl]BLAHcarboxylic-acid-ethyl-ester methyl-[(1R)-1-(4-nitropyrazol-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)	2.15	10.38	-13.23	0	11	0	133	401.408	6	↓ MOL2 SDF SMILES Flexibase

2790261

Analogs

2790323
2790324
2790376
2791115
2791294

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(1S)-1-(4-nitropyrazol-1-yl)ethyl]BLAHcarboxylic-acid-ethyl-ester methyl-[(1S)-1-(4-nitropyrazol-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)	2.15	10.39	-13.19	0	11	0	133	401.408	6	↓ MOL2 SDF SMILES Flexibase

2790284

Analogs

2791251

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(4-methylpyrazol-1-yl)methyl]BLAHcarboxylic-acid-ethyl-ester methyl-[(4-methylpyrazol-1-yl)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)	2.28	1.44	-12.48	0	8	0	87	356.411	5	↓ MOL2 SDF SMILES Flexibase

2790323

Analogs

2791031
2791032
2791625
2790260
2790261

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethyl]-methyl-BLAHcarboxylic-acid-ethyl-ester [(1R)-1-(3,5-dimethyl-4-nitro-py…

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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	11.67	-12.87	0	11	0	133	429.462	6	↓ MOL2 SDF SMILES Flexibase

2790324

Analogs

2791031
2791032
2791625
2790260
2790261

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethyl]-methyl-BLAHcarboxylic-acid-ethyl-ester [(1S)-1-(3,5-dimethyl-4-nitro-py…

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Activity (Go SEA)

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	11.67	-12.93	0	11	0	133	429.462	6	↓ MOL2 SDF SMILES Flexibase

2790376

Analogs

2790260
2790261

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxy-4-nitro-pyrazol-1-yl)methyl-methyl-BLAHcarboxylic-acid-methyl-ester (3-methoxy-4-nitro-pyrazol-1-yl)…

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Activity (Go SEA)

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)	1.60	7.38	-19.37	0	12	0	142	403.38	6	↓ MOL2 SDF SMILES Flexibase

2790841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethyl]-N,N-trimethyl-BLAHcarboxamide [(1R)-1-(3,5-dimethyl-4-nitro-py…

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Activity (Go SEA)

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	1.14	-16.61	0	11	0	127	428.478	4	↓ MOL2 SDF SMILES Flexibase

2790842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethyl]-N,N-trimethyl-BLAHcarboxamide [(1S)-1-(3,5-dimethyl-4-nitro-py…

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Activity (Go SEA)

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	10.01	-16.35	0	11	0	127	428.478	4	↓ MOL2 SDF SMILES Flexibase

2791011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(3-nitropyrazol-1-yl)methyl]BLAHcarboxylic-acid-ethyl-ester methyl-[(3-nitropyrazol-1-yl)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)	1.99	11.01	-18.95	0	11	0	133	387.381	6	↓ MOL2 SDF SMILES Flexibase

2791031

Analogs

2791032
2791115
2791294
2790323
2790324

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(1R)-1-(3-methyl-4-nitro-pyrazol-1-yl)ethyl]BLAHcarboxylic-acid-ethyl-ester methyl-[(1R)-1-(3-methyl-4-nitro…

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Activity (Go SEA)

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)	2.38	10.85	-12.97	0	11	0	133	415.435	6	↓ MOL2 SDF SMILES Flexibase

2791032

Analogs

2791115
2791294
2790323
2790324

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(1S)-1-(3-methyl-4-nitro-pyrazol-1-yl)ethyl]BLAHcarboxylic-acid-ethyl-ester methyl-[(1S)-1-(3-methyl-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)	2.38	10.85	-12.99	0	11	0	133	415.435	6	↓ MOL2 SDF SMILES Flexibase

2791115

Analogs

2791625
2790260
2790261

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(4-nitropyrazol-1-yl)methyl]BLAHcarboxylic-acid-ethyl-ester methyl-[(4-nitropyrazol-1-yl)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)	1.79	10.04	-15.63	0	11	0	133	387.381	6	↓ MOL2 SDF SMILES Flexibase

2791119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl-N,N-trimethyl-BLAHcarboxamide (4-bromo-3,5-dimethyl-pyrazol-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)	2.31	9.52	-17.13	0	8	0	81	448.35	3	↓ MOL2 SDF SMILES Flexibase

2791170

Analogs

2791251
2791425
2793627
2799571
2799748

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(5-methyl-3-nitro-pyrazol-1-yl)methyl]BLAHcarboxylic-acid-ethyl-ester methyl-[(5-methyl-3-nitro-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)	2.21	11.52	-14.92	0	11	0	133	401.408	6	↓ MOL2 SDF SMILES Flexibase

2791184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl-N,N-trimethyl-BLAHcarboxamide (4-chloro-3,5-dimethyl-pyrazol-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)	2.18	0.09	-16.69	0	8	0	81	403.899	3	↓ MOL2 SDF SMILES Flexibase

2791218

Analogs

2791345
2799748
2799749
2803800
2803801

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-trimethyl-[(3-nitropyrazol-1-yl)methyl]BLAHcarboxamide N,N-trimethyl-[(3-nitropyrazol-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)	1.22	0.77	-22.45	0	11	0	127	386.397	4	↓ MOL2 SDF SMILES Flexibase

2791228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl-methyl-BLAHcarboxylic-acid-ethyl-ester (3,5-dimethyl-4-nitro-pyrazol-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)	2.23	11.16	-13.13	0	11	0	133	415.435	6	↓ MOL2 SDF SMILES Flexibase

2791251

Analogs

2791294
2791532
2791641
2790284
2791170

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethylpyrazol-1-yl)methyl-methyl-BLAHcarboxylic-acid-ethyl-ester (3,5-dimethylpyrazol-1-yl)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)	2.35	1.3	-11.54	0	8	0	87	370.438	5	↓ MOL2 SDF SMILES Flexibase

2791294

Analogs

2791625
2799292
2807954
2791032
2791031

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl-methyl-BLAHcarboxylic-acid-methyl-ester (3,5-dimethyl-4-nitro-pyrazol-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)	1.86	10.23	-14.94	0	11	0	133	401.408	5	↓ MOL2 SDF SMILES Flexibase

2791345

Analogs

2791389
2791445
2791645
2791218

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-trimethyl-[(4-nitropyrazol-1-yl)methyl]BLAHcarboxamide N,N-trimethyl-[(4-nitropyrazol-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)	1.02	8.32	-19.29	0	11	0	127	386.397	4	↓ MOL2 SDF SMILES Flexibase

2791389

Analogs

2799571
2799748
2799749
2803800
2803801

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-trimethyl-[(5-methyl-3-nitro-pyrazol-1-yl)methyl]BLAHcarboxamide N,N-trimethyl-[(5-methyl-3-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)	1.44	9.8	-22.31	0	11	0	127	400.424	4	↓ MOL2 SDF SMILES Flexibase

2791425

Analogs

2791532
2791641
2791657
2791170

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(difluoromethyl)-5-methyl-pyrazol-1-yl]methyl-methyl-BLAHcarboxylic-acid-ethyl-ester [3-(difluoromethyl)-5-methyl-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)	2.90	2.54	-12.45	0	8	0	87	406.418	6	↓ MOL2 SDF SMILES Flexibase

2791445

Analogs

2791345

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl-N,N-trimethyl-BLAHcarboxamide (3,5-dimethyl-4-nitro-pyrazol-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)	1.46	9.44	-18.61	0	11	0	127	414.451	4	↓ MOL2 SDF SMILES Flexibase

2791532

Analogs

2799394
2791251
2791425

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(5-methylpyrazol-1-yl)methyl]BLAHcarboxylic-acid-ethyl-ester methyl-[(5-methylpyrazol-1-yl)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)	2.13	1.16	-12.99	0	8	0	87	356.411	5	↓ MOL2 SDF SMILES Flexibase

2791625

Analogs

2791641
2790323
2790324

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(3-methyl-4-nitro-pyrazol-1-yl)methyl]BLAHcarboxylic-acid-ethyl-ester methyl-[(3-methyl-4-nitro-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)	2.01	10.5	-15.35	0	11	0	133	401.408	6	↓ MOL2 SDF SMILES Flexibase

2791641

Analogs

2799394
2791251
2791425
2791625

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(3-methylpyrazol-1-yl)methyl]BLAHcarboxylic-acid-ethyl-ester methyl-[(3-methylpyrazol-1-yl)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)	2.13	1.22	-13.15	0	8	0	87	356.411	5	↓ MOL2 SDF SMILES Flexibase

2791657

Analogs

2791425

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]BLAHcarboxylic-acid-ethyl-ester methyl-[[5-methyl-3-(trifluorome…

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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)	3.26	10.81	-11.79	0	8	0	87	424.408	6	↓ MOL2 SDF SMILES Flexibase

2791889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-trimethyl-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]BLAHcarboxamide N,N-trimethyl-[[5-methyl-3-(trif…

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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	9.1	-18.48	0	8	0	81	423.424	4	↓ MOL2 SDF SMILES Flexibase

2799394

Analogs

2791532
2791641

Draw Identity 99% 90% 80% 70%

Popular Name: [3,5-bis(difluoromethyl)pyrazol-1-yl]methyl-methyl-BLAHcarboxylic-acid-methyl-ester [3,5-bis(difluoromethyl)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)	3.09	10.23	-14.88	0	8	0	87	428.371	6	↓ MOL2 SDF SMILES Flexibase

2803923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(4-bromopyrazol-1-yl)ethyl]-methyl-BLAHcarboxylic-acid-methyl-ester [(1R)-1-(4-bromopyrazol-1-yl)eth…

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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)	2.63	9.35	-11.17	0	8	0	87	421.28	4	↓ MOL2 SDF SMILES Flexibase

2803924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(4-bromopyrazol-1-yl)ethyl]-methyl-BLAHcarboxylic-acid-methyl-ester [(1S)-1-(4-bromopyrazol-1-yl)eth…

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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)	2.63	9.35	-11.15	0	8	0	87	421.28	4	↓ MOL2 SDF SMILES Flexibase

2803933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(4-chloropyrazol-1-yl)ethyl]-methyl-BLAHcarboxylic-acid-methyl-ester [(1R)-1-(4-chloropyrazol-1-yl)et…

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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)	2.50	1.11	-11.22	0	8	0	87	376.829	4	↓ MOL2 SDF SMILES Flexibase

2803934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(4-chloropyrazol-1-yl)ethyl]-methyl-BLAHcarboxylic-acid-methyl-ester [(1S)-1-(4-chloropyrazol-1-yl)et…

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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)	2.50	1.11	-11.17	0	8	0	87	376.829	4	↓ MOL2 SDF SMILES Flexibase

2803992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(4-chloro-3,5-dimethyl-pyrazol-1-yl)ethyl]-methyl-BLAHcarboxylic-acid-methyl-ester [(1R)-1-(4-chloro-3,5-dimethyl-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)	2.94	1.45	-11.21	0	8	0	87	404.883	4	↓ MOL2 SDF SMILES Flexibase

2803993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(4-chloro-3,5-dimethyl-pyrazol-1-yl)ethyl]-methyl-BLAHcarboxylic-acid-methyl-ester [(1S)-1-(4-chloro-3,5-dimethyl-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)	2.94	1.45	-11.25	0	8	0	87	404.883	4	↓ MOL2 SDF SMILES Flexibase

2804115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromopyrazol-1-yl)methyl-methyl-BLAHcarboxylic-acid-methyl-ester (4-bromopyrazol-1-yl)methyl-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)	2.26	0.37	-12.25	0	8	0	87	407.253	4	↓ MOL2 SDF SMILES Flexibase

2804143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloropyrazol-1-yl)methyl-methyl-BLAHcarboxylic-acid-methyl-ester (4-chloropyrazol-1-yl)methyl-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)	2.13	0.99	-12.35	0	8	0	87	362.802	4	↓ MOL2 SDF SMILES Flexibase

2807938

Analogs

2789620
2789709
2789947

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl-dimethyl-BLAH (4-bromo-3,5-dimethyl-pyrazol-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)	2.86	-0.13	-11.31	0	6	0	60	391.298	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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