ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35370678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1-benzylindol-3-yl)-3-(3-chlorophenyl)propanoic (3S)-3-(1-benzylindol-3-yl)-3-(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)	5.49	15.8	-51.66	0	3	-1	45	388.874	6	↓ MOL2 SDF SMILES Flexibase

35370680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1-benzylindol-3-yl)-3-(3-chlorophenyl)propanoic (3R)-3-(1-benzylindol-3-yl)-3-(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)	5.49	15.79	-52.95	0	3	-1	45	388.874	6	↓ MOL2 SDF SMILES Flexibase

35370694

Analogs

35768316

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1-benzylindol-3-yl)-3-phenyl-propanoic (3S)-3-(1-benzylindol-3-yl)-3-ph…

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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)	4.83	15.28	-52.51	0	3	-1	45	354.429	6	↓ MOL2 SDF SMILES Flexibase

35370695

Analogs

35768316

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1-benzylindol-3-yl)-3-phenyl-propanoic (3R)-3-(1-benzylindol-3-yl)-3-ph…

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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)	4.83	15.28	-54.16	0	3	-1	45	354.429	6	↓ MOL2 SDF SMILES Flexibase

35370716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1-benzylindol-3-yl)-3-(3-chlorophenyl)-N-(3-methoxypropyl)propanamide (3S)-3-(1-benzylindol-3-yl)-3-(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)	5.60	14.15	-15.02	1	4	0	43	461.005	10	↓ MOL2 SDF SMILES Flexibase

35370718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1-benzylindol-3-yl)-3-(3-chlorophenyl)-N-(3-methoxypropyl)propanamide (3R)-3-(1-benzylindol-3-yl)-3-(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)	5.60	14.15	-14.41	1	4	0	43	461.005	10	↓ MOL2 SDF SMILES Flexibase

35370738

Analogs

35768459
35768460

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide (3S)-3-(4-fluorophenyl)-3-[1-[(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)	5.27	13.76	-16.3	1	4	0	43	462.54	10	↓ MOL2 SDF SMILES Flexibase

35370740

Analogs

35768459
35768460

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide (3R)-3-(4-fluorophenyl)-3-[1-[(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)	5.27	13.77	-15.4	1	4	0	43	462.54	10	↓ MOL2 SDF SMILES Flexibase

35370742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-isobutyl-propanamide (3S)-3-(4-fluorophenyl)-3-[1-[(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)	6.14	15.45	-15.44	1	3	0	34	446.541	8	↓ MOL2 SDF SMILES Flexibase

35370744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-isobutyl-propanamide (3R)-3-(4-fluorophenyl)-3-[1-[(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)	6.14	15.45	-14.56	1	3	0	34	446.541	8	↓ MOL2 SDF SMILES Flexibase

35370846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-diethyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(m-tolyl)propanamide (3S)-N,N-diethyl-3-[1-[(4-fluoro…

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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)	6.28	17.57	-15.11	0	3	0	25	442.578	8	↓ MOL2 SDF SMILES Flexibase

35370847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,N-diethyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(m-tolyl)propanamide (3R)-N,N-diethyl-3-[1-[(4-fluoro…

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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)	6.28	17.59	-14.21	0	3	0	25	442.578	8	↓ MOL2 SDF SMILES Flexibase

35370852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-tert-butyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-phenyl-propanamide (3S)-N-tert-butyl-3-[1-[(4-fluor…

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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)	6.04	15.17	-13.84	1	3	0	34	428.551	7	↓ MOL2 SDF SMILES Flexibase

35370853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-tert-butyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-phenyl-propanamide (3R)-N-tert-butyl-3-[1-[(4-fluor…

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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)	6.04	15.18	-13.07	1	3	0	34	428.551	7	↓ MOL2 SDF SMILES Flexibase

35497761

Analogs

35497763

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1-benzylindol-3-yl)-3-[4-(trifluoromethyl)phenyl]propanoic (3S)-3-(1-benzylindol-3-yl)-3-[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)	5.73	16.28	-48.28	0	3	-1	45	422.426	7	↓ MOL2 SDF SMILES Flexibase

35497763

Analogs

35497761

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1-benzylindol-3-yl)-3-[4-(trifluoromethyl)phenyl]propanoic (3R)-3-(1-benzylindol-3-yl)-3-[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)	5.73	16.29	-50.4	0	3	-1	45	422.426	7	↓ MOL2 SDF SMILES Flexibase

35497769

Analogs

35497771
35805668
35805670

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(6-aminohexyl)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)propanamide (3R)-N-(6-aminohexyl)-3-(1-benzy…

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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)	5.09	12.89	-54.75	4	6	1	80	514.69	14	↓ MOL2 SDF SMILES Flexibase

35497771

Analogs

35805668
35805670
35497769

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(6-aminohexyl)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)propanamide (3S)-N-(6-aminohexyl)-3-(1-benzy…

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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)	5.09	12.89	-55.3	4	6	1	80	514.69	14	↓ MOL2 SDF SMILES Flexibase

35497773

Analogs

35497775
33604310
33604311

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(6-aminohexyl)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide (3R)-N-(6-aminohexyl)-3-(3,5-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.25	12.96	-56.24	4	6	1	80	532.68	14	↓ MOL2 SDF SMILES Flexibase

35497775

Analogs

35497773
33604310
33604311

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(6-aminohexyl)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide (3S)-N-(6-aminohexyl)-3-(3,5-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.25	12.95	-57.23	4	6	1	80	532.68	14	↓ MOL2 SDF SMILES Flexibase

35497787

Analogs

35497789

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(6-aminohexyl)-3-(1-benzyl-5-nitro-indol-3-yl)-3-(p-tolyl)propanamide (3R)-N-(6-aminohexyl)-3-(1-benzy…

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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)	5.43	15.66	-58.63	4	7	1	107	513.662	13	↓ MOL2 SDF SMILES Flexibase

35497789

Analogs

35497787

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(6-aminohexyl)-3-(1-benzyl-5-nitro-indol-3-yl)-3-(p-tolyl)propanamide (3S)-N-(6-aminohexyl)-3-(1-benzy…

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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)	5.43	15.65	-59.57	4	7	1	107	513.662	13	↓ MOL2 SDF SMILES Flexibase

37380698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-isobutyl-3-(3-nitrophenyl)propanamide (3S)-3-[1-[(4-fluorophenyl)methy…

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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)	5.91	16.09	-24.37	1	6	0	80	473.548	9	↓ MOL2 SDF SMILES Flexibase

37380701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-isobutyl-3-(3-nitrophenyl)propanamide (3R)-3-[1-[(4-fluorophenyl)methy…

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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)	5.91	16.1	-23.27	1	6	0	80	473.548	9	↓ MOL2 SDF SMILES Flexibase

37380858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1-benzyl-5-nitro-indol-3-yl)-3-(2-chlorophenyl)-N-isobutyl-propanamide (3R)-3-(1-benzyl-5-nitro-indol-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)	6.38	16.43	-20.95	1	6	0	80	490.003	9	↓ MOL2 SDF SMILES Flexibase

37380861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1-benzyl-5-nitro-indol-3-yl)-3-(2-chlorophenyl)-N-isobutyl-propanamide (3S)-3-(1-benzyl-5-nitro-indol-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)	6.38	16.44	-20.17	1	6	0	80	490.003	9	↓ MOL2 SDF SMILES Flexibase

37381129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3-chlorophenyl)-3-[1-(p-tolylmethyl)indol-3-yl]propanoic (3S)-3-(3-chlorophenyl)-3-[1-(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)	5.93	16.48	-51.7	0	3	-1	45	402.901	6	↓ MOL2 SDF SMILES Flexibase

37381132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3-chlorophenyl)-3-[1-(p-tolylmethyl)indol-3-yl]propanoic (3R)-3-(3-chlorophenyl)-3-[1-(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)	5.93	16.47	-53.21	0	3	-1	45	402.901	6	↓ MOL2 SDF SMILES Flexibase

37381679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-isobutyl-3-(4-nitrophenyl)propanamide (3S)-3-[1-[(4-fluorophenyl)methy…

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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)	5.94	16.09	-18.72	1	6	0	80	473.548	9	↓ MOL2 SDF SMILES Flexibase

37381683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-isobutyl-3-(4-nitrophenyl)propanamide (3R)-3-[1-[(4-fluorophenyl)methy…

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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)	5.94	16.1	-17.66	1	6	0	80	473.548	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16711
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 = 16711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16711&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": "16711"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations