ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

20892640

Analogs

20892644

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	4.26	11.82	-19.14	0	8	0	91	468.893	8	↓ MOL2 SDF SMILES Flexibase

20892644

Analogs

20892640

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	4.26	11.82	-19.17	0	8	0	91	468.893	8	↓ MOL2 SDF SMILES Flexibase

22706134

Analogs

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Popular Name: N-[4-[2-[(5R)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]phenyl]acetamide N-[4-[2-[(5R)-5-(2-furyl)-3-(4-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)	3.10	9.09	-24.3	1	8	0	93	433.464	7	↓ MOL2 SDF SMILES Flexibase

22706138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-[(5S)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]phenyl]acetamide N-[4-[2-[(5S)-5-(2-furyl)-3-(4-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)	3.10	9.11	-24.28	1	8	0	93	433.464	7	↓ MOL2 SDF SMILES Flexibase

22740208

Analogs

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Popular Name: methyl 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)	3.64	10.68	-20.35	0	9	0	100	464.474	9	↓ MOL2 SDF SMILES Flexibase

22740212

Analogs

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Popular Name: methyl 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)	3.64	10.68	-20.37	0	9	0	100	464.474	9	↓ MOL2 SDF SMILES Flexibase

22743781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-bromophenoxy)-1-[(5R)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone 2-(3-bromophenoxy)-1-[(5R)-5-(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)	4.66	10.86	-15.5	0	6	0	64	455.308	6	↓ MOL2 SDF SMILES Flexibase

22743784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-bromophenoxy)-1-[(5S)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone 2-(3-bromophenoxy)-1-[(5S)-5-(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)	4.66	10.87	-14.3	0	6	0	64	455.308	6	↓ MOL2 SDF SMILES Flexibase

22744420

Analogs

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Popular Name: 2-(2-acetyl-5-methoxy-phenoxy)-1-[(5R)-3-(4-chlorophenyl)-5-(2-furyl)-4,5-dihydropyrazol-1-yl]ethano 2-(2-acetyl-5-methoxy-phenoxy)-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)	4.38	12.17	-23.5	0	7	0	81	452.894	7	↓ MOL2 SDF SMILES Flexibase

22744424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-acetyl-5-methoxy-phenoxy)-1-[(5S)-3-(4-chlorophenyl)-5-(2-furyl)-4,5-dihydropyrazol-1-yl]ethano 2-(2-acetyl-5-methoxy-phenoxy)-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)	4.38	12.17	-23.51	0	7	0	81	452.894	7	↓ MOL2 SDF SMILES Flexibase

22744490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-acetyl-5-methoxy-phenoxy)-1-[(5R)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]ethan 2-(2-acetyl-5-methoxy-phenoxy)-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)	3.76	10.97	-25.02	0	8	0	91	448.475	8	↓ MOL2 SDF SMILES Flexibase

22744494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-acetyl-5-methoxy-phenoxy)-1-[(5S)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]ethan 2-(2-acetyl-5-methoxy-phenoxy)-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)	3.76	10.98	-24.89	0	8	0	91	448.475	8	↓ MOL2 SDF SMILES Flexibase

13410703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(5R)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 2-[2-[(5R)-5-(2-furyl)-3-(p-toly…

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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)	4.22	11.69	-75.81	0	7	-1	95	403.414	6	↓ MOL2 SDF SMILES Flexibase

13410706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(5S)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 2-[2-[(5S)-5-(2-furyl)-3-(p-toly…

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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)	4.22	11.7	-75.83	0	7	-1	95	403.414	6	↓ MOL2 SDF SMILES Flexibase

13410710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(5R)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 2-[2-[(5R)-5-(2-furyl)-3-(4-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)	3.82	10.32	-77.08	0	8	-1	104	419.413	7	↓ MOL2 SDF SMILES Flexibase

13410713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(5S)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 2-[2-[(5S)-5-(2-furyl)-3-(4-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)	3.82	10.32	-77.02	0	8	-1	104	419.413	7	↓ MOL2 SDF SMILES Flexibase

13413002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(5R)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 4-[2-[(5R)-5-(2-furyl)-3-(p-toly…

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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)	4.18	11.21	-58.71	0	7	-1	95	403.414	6	↓ MOL2 SDF SMILES Flexibase

13413005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(5S)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 4-[2-[(5S)-5-(2-furyl)-3-(p-toly…

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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)	4.18	11.21	-58.89	0	7	-1	95	403.414	6	↓ MOL2 SDF SMILES Flexibase

13413008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(5R)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 4-[2-[(5R)-5-(2-furyl)-3-(4-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)	3.79	9.84	-60.51	0	8	-1	104	419.413	7	↓ MOL2 SDF SMILES Flexibase

13413011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(5S)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 4-[2-[(5S)-5-(2-furyl)-3-(4-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)	3.79	9.84	-60.67	0	8	-1	104	419.413	7	↓ MOL2 SDF SMILES Flexibase

13419041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(5R)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 3-[2-[(5R)-5-(2-furyl)-3-(p-toly…

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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)	4.16	11.2	-64.57	0	7	-1	95	403.414	6	↓ MOL2 SDF SMILES Flexibase

13419042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(5S)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 3-[2-[(5S)-5-(2-furyl)-3-(p-toly…

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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)	4.16	11.2	-64.5	0	7	-1	95	403.414	6	↓ MOL2 SDF SMILES Flexibase

13419043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(5R)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 3-[2-[(5R)-5-(2-furyl)-3-(4-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)	3.77	9.83	-66.1	0	8	-1	104	419.413	7	↓ MOL2 SDF SMILES Flexibase

13419044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(5S)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 3-[2-[(5S)-5-(2-furyl)-3-(4-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)	3.77	9.83	-66.09	0	8	-1	104	419.413	7	↓ MOL2 SDF SMILES Flexibase

13419656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(5R)-3-(4-chlorophenyl)-5-(2-furyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[(5R)-3-(4-chlorophenyl)-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)	4.00	10.8	-59.75	0	8	-1	104	453.858	7	↓ MOL2 SDF SMILES Flexibase

13419657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(5S)-3-(4-chlorophenyl)-5-(2-furyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[(5S)-3-(4-chlorophenyl)-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)	4.00	10.79	-59.74	0	8	-1	104	453.858	7	↓ MOL2 SDF SMILES Flexibase

13420043

Analogs

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Popular Name: 4-[2-[(5R)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[(5R)-5-(2-furyl)-3-(p-toly…

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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	10.96	-59.75	0	8	-1	104	433.44	7	↓ MOL2 SDF SMILES Flexibase

13420044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(5S)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[(5S)-5-(2-furyl)-3-(p-toly…

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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	10.96	-59.76	0	8	-1	104	433.44	7	↓ MOL2 SDF SMILES Flexibase

13420045

Analogs

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Popular Name: 4-[2-[(5R)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[(5R)-5-(2-furyl)-3-(4-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)	3.38	9.59	-61.5	0	9	-1	114	449.439	8	↓ MOL2 SDF SMILES Flexibase

13420046

Analogs

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Popular Name: 4-[2-[(5S)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[(5S)-5-(2-furyl)-3-(4-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)	3.38	9.58	-61.48	0	9	-1	114	449.439	8	↓ MOL2 SDF SMILES Flexibase

13420825

Analogs

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Popular Name: 2-[4-[2-[(5R)-3-(4-chlorophenyl)-5-(2-furyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[(5R)-3-(4-chlorophenyl)…

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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	11.85	-57.49	0	7	-1	95	437.859	7	↓ MOL2 SDF SMILES Flexibase

13420826

Analogs

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Popular Name: 2-[4-[2-[(5S)-3-(4-chlorophenyl)-5-(2-furyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[(5S)-3-(4-chlorophenyl)…

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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	11.85	-57.77	0	7	-1	95	437.859	7	↓ MOL2 SDF SMILES Flexibase

13421164

Analogs

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Popular Name: 2-[4-[2-[(5R)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[(5R)-5-(2-furyl)-3-(p-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.70	12	-57.59	0	7	-1	95	417.441	7	↓ MOL2 SDF SMILES Flexibase

13421165

Analogs

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Popular Name: 2-[4-[2-[(5S)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[(5S)-5-(2-furyl)-3-(p-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.70	12.01	-57.86	0	7	-1	95	417.441	7	↓ MOL2 SDF SMILES Flexibase

13421166

Analogs

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Popular Name: 2-[4-[2-[(5R)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[(5R)-5-(2-furyl)-3-(4-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)	3.30	10.63	-59.26	0	8	-1	104	433.44	8	↓ MOL2 SDF SMILES Flexibase

13421167

Analogs

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Popular Name: 2-[4-[2-[(5S)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[(5S)-5-(2-furyl)-3-(4-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)	3.30	10.64	-59.45	0	8	-1	104	433.44	8	↓ MOL2 SDF SMILES Flexibase

13421905

Analogs

13085720
13085722

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Popular Name: 4-[2-[(5R)-3-(4-chlorophenyl)-5-(2-furyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzene-1,3-dicarbox 4-[2-[(5R)-3-(4-chlorophenyl)-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)	4.33	11.17	-133.21	0	9	-2	135	466.833	7	↓ MOL2 SDF SMILES Flexibase

13421906

Analogs

13085720
13085722

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Popular Name: 4-[2-[(5S)-3-(4-chlorophenyl)-5-(2-furyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzene-1,3-dicarbox 4-[2-[(5S)-3-(4-chlorophenyl)-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)	4.33	11.16	-133.19	0	9	-2	135	466.833	7	↓ MOL2 SDF SMILES Flexibase

13422309

Analogs

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Popular Name: 4-[2-[(5R)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-[(5R)-5-(2-furyl)-3-(p-toly…

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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)	4.10	11.33	-133.8	0	9	-2	135	446.415	7	↓ MOL2 SDF SMILES Flexibase

13422310

Analogs

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Popular Name: 4-[2-[(5S)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-[(5S)-5-(2-furyl)-3-(p-toly…

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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)	4.10	11.32	-133.76	0	9	-2	135	446.415	7	↓ MOL2 SDF SMILES Flexibase

13422311

Analogs

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Popular Name: 4-[2-[(5R)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzene-1,3-dicarbo 4-[2-[(5R)-5-(2-furyl)-3-(4-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)	3.71	9.96	-135.48	0	10	-2	145	462.414	8	↓ MOL2 SDF SMILES Flexibase

13422312

Analogs

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Popular Name: 4-[2-[(5S)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzene-1,3-dicarbo 4-[2-[(5S)-5-(2-furyl)-3-(4-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)	3.71	9.95	-135.44	0	10	-2	145	462.414	8	↓ MOL2 SDF SMILES Flexibase

13423080

Analogs

13084944
13084946

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Popular Name: 3,5-dichloro-4-[2-[(5R)-3-(4-chlorophenyl)-5-(2-furyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 3,5-dichloro-4-[2-[(5R)-3-(4-chl…

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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)	5.62	12.24	-51.31	0	7	-1	95	492.722	6	↓ MOL2 SDF SMILES Flexibase

13423081

Analogs

13084944
13084946

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dichloro-4-[2-[(5S)-3-(4-chlorophenyl)-5-(2-furyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 3,5-dichloro-4-[2-[(5S)-3-(4-chl…

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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)	5.62	12.23	-51.39	0	7	-1	95	492.722	6	↓ MOL2 SDF SMILES Flexibase

13423411

Analogs

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Popular Name: 3,5-dichloro-4-[2-[(5R)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 3,5-dichloro-4-[2-[(5R)-5-(2-fur…

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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)	5.39	12.39	-51.5	0	7	-1	95	472.304	6	↓ MOL2 SDF SMILES Flexibase

13423412

Analogs

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Popular Name: 3,5-dichloro-4-[2-[(5S)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoic 3,5-dichloro-4-[2-[(5S)-5-(2-fur…

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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)	5.39	12.39	-51.61	0	7	-1	95	472.304	6	↓ MOL2 SDF SMILES Flexibase

13423413

Analogs

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Popular Name: 3,5-dichloro-4-[2-[(5R)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoi 3,5-dichloro-4-[2-[(5R)-5-(2-fur…

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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)	5.00	11.02	-53.22	0	8	-1	104	488.303	7	↓ MOL2 SDF SMILES Flexibase

13423414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dichloro-4-[2-[(5S)-5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethoxy]benzoi 3,5-dichloro-4-[2-[(5S)-5-(2-fur…

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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)	5.00	11.02	-53.35	0	8	-1	104	488.303	7	↓ MOL2 SDF SMILES Flexibase

4550303

Analogs

4550304

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Popular Name: 2-[[5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]carbonylmethoxy]benzamide 2-[[5-(2-furyl)-3-(p-tolyl)-4,5-…

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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)	3.59	0.57	-24.84	2	7	0	98	403.438	6	↓ MOL2 SDF SMILES Flexibase

4550304

Analogs

4550303

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]carbonylmethoxy]benzamide 2-[[5-(2-furyl)-3-(p-tolyl)-4,5-…

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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)	3.59	0.57	-24.84	2	7	0	98	403.438	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77481
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 = 77481 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77481&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', {
        "ring.id": "77481"        

    });
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