ZINC 12

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ZINC Item

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53304479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-acetyl-N-[(1S)-1-(4-fluorophenyl)-2-methyl-propyl]indoline-5-carboxamide 1-acetyl-N-[(1S)-1-(4-fluorophen…

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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)	3.43	9.89	-13.2	1	4	0	49	354.425	4	↓ MOL2 SDF SMILES Flexibase

53304481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-acetyl-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]indoline-5-carboxamide 1-acetyl-N-[(1R)-1-(4-fluorophen…

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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)	3.43	9.83	-13.62	1	4	0	49	354.425	4	↓ MOL2 SDF SMILES Flexibase

36134847

Analogs

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Popular Name: N-methyl-N-(o-tolylmethyl)indoline-5-carboxamide N-methyl-N-(o-tolylmethyl)indoli…

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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)	2.53	8.72	-11.28	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

36134907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-N-methyl-indoline-5-carboxamide N-[(2-fluorophenyl)methyl]-N-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)	2.25	7.6	-14.14	1	3	0	32	284.334	3	↓ MOL2 SDF SMILES Flexibase

36134965

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-N-methyl-indoline-5-carboxamide N-[(4-fluorophenyl)methyl]-N-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)	2.29	7.63	-11.09	1	3	0	32	284.334	3	↓ MOL2 SDF SMILES Flexibase

36866345

Analogs

37114765
6983789

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-methylsulfonyl-N-(p-tolylmethyl)indoline-5-carboxamide N-methyl-1-methylsulfonyl-N-(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)	2.20	7.76	-16	0	5	0	58	358.463	4	↓ MOL2 SDF SMILES Flexibase

13256808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]propanoic (3S)-3-(4-chlorophenyl)-3-[(1-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)	1.45	6.22	-60.12	1	7	-1	107	421.882	6	↓ MOL2 SDF SMILES Flexibase

13256809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]propanoic (3R)-3-(4-chlorophenyl)-3-[(1-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)	1.45	6.21	-60.28	1	7	-1	107	421.882	6	↓ MOL2 SDF SMILES Flexibase

13256816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[[(2R)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]propanoic (3S)-3-(4-chlorophenyl)-3-[[(2R)…

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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)	1.78	7.06	-59.29	1	7	-1	107	435.909	6	↓ MOL2 SDF SMILES Flexibase

13256817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[[(2S)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]propanoic (3S)-3-(4-chlorophenyl)-3-[[(2S)…

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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)	1.78	7.51	-55.22	1	7	-1	107	435.909	6	↓ MOL2 SDF SMILES Flexibase

13256960

Analogs

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Popular Name: (3S)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(4-chlorophenyl)propanoic (3S)-3-[(1-acetylindoline-5-carb…

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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	8.55	-58.77	1	6	-1	90	385.827	5	↓ MOL2 SDF SMILES Flexibase

13256961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(4-chlorophenyl)propanoic (3R)-3-[(1-acetylindoline-5-carb…

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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	8.55	-58.67	1	6	-1	90	385.827	5	↓ MOL2 SDF SMILES Flexibase

13257162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]propanoic (3R)-3-(3,4-dimethoxyphenyl)-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)	0.42	5.71	-63.64	1	9	-1	125	447.489	8	↓ MOL2 SDF SMILES Flexibase

13257163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-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)	0.42	4.96	-65.71	1	9	-1	125	447.489	8	↓ MOL2 SDF SMILES Flexibase

13257173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-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)	0.75	6.13	-59.6	1	9	-1	125	461.516	8	↓ MOL2 SDF SMILES Flexibase

13257312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic (3R)-3-[(1-acetylindoline-5-carb…

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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)	0.41	7.93	-62.38	1	8	-1	108	411.434	7	↓ MOL2 SDF SMILES Flexibase

13257313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic (3S)-3-[(1-acetylindoline-5-carb…

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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)	0.41	7.14	-63.4	1	8	-1	108	411.434	7	↓ MOL2 SDF SMILES Flexibase

13257745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]propanoic (3S)-3-(4-fluorophenyl)-3-[(1-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	5.77	-60.16	1	7	-1	107	405.427	6	↓ MOL2 SDF SMILES Flexibase

13257746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-fluorophenyl)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]propanoic (3R)-3-(4-fluorophenyl)-3-[(1-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	5.76	-60.33	1	7	-1	107	405.427	6	↓ MOL2 SDF SMILES Flexibase

13257755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-3-[[(2R)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]propanoic (3S)-3-(4-fluorophenyl)-3-[[(2R)…

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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)	1.27	6.61	-59.41	1	7	-1	107	419.454	6	↓ MOL2 SDF SMILES Flexibase

13257756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-3-[[(2S)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]propanoic (3S)-3-(4-fluorophenyl)-3-[[(2S)…

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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)	1.27	7.06	-55.32	1	7	-1	107	419.454	6	↓ MOL2 SDF SMILES Flexibase

13257899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3S)-3-[(1-acetylindoline-5-carb…

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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)	0.92	8.1	-58.86	1	6	-1	90	369.372	5	↓ MOL2 SDF SMILES Flexibase

13257900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3R)-3-[(1-acetylindoline-5-carb…

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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)	0.92	8.1	-58.75	1	6	-1	90	369.372	5	↓ MOL2 SDF SMILES Flexibase

13258141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(1-methylsulfonylindolin…

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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	7.19	-61.6	1	7	-1	107	401.464	6	↓ MOL2 SDF SMILES Flexibase

13258142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(1-methylsulfonylindolin…

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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	7.1	-59.13	1	7	-1	107	401.464	6	↓ MOL2 SDF SMILES Flexibase

13258151

Analogs

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Popular Name: (3S)-3-[[(2R)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]-3-(p-tolyl)propanoic (3S)-3-[[(2R)-2-methyl-1-methyls…

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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)	1.55	7.22	-62.87	1	7	-1	107	415.491	6	↓ MOL2 SDF SMILES Flexibase

13258152

Analogs

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Popular Name: (3S)-3-[[(2S)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]-3-(p-tolyl)propanoic (3S)-3-[[(2S)-2-methyl-1-methyls…

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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)	1.55	7.62	-58.29	1	7	-1	107	415.491	6	↓ MOL2 SDF SMILES Flexibase

13258153

Analogs

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Popular Name: (3R)-3-[[(2R)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]-3-(p-tolyl)propanoic (3R)-3-[[(2R)-2-methyl-1-methyls…

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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)	1.55	7.18	-63.29	1	7	-1	107	415.491	6	↓ MOL2 SDF SMILES Flexibase

13258154

Analogs

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Popular Name: (3R)-3-[[(2S)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]-3-(p-tolyl)propanoic (3R)-3-[[(2S)-2-methyl-1-methyls…

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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)	1.55	7.75	-60.83	1	7	-1	107	415.491	6	↓ MOL2 SDF SMILES Flexibase

13258295

Analogs

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Popular Name: (3S)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(1-acetylindoline-5-carb…

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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)	1.21	9.52	-61.22	1	6	-1	90	365.409	5	↓ MOL2 SDF SMILES Flexibase

13258296

Analogs

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Popular Name: (3R)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(1-acetylindoline-5-carb…

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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)	1.21	9.52	-60.98	1	6	-1	90	365.409	5	↓ MOL2 SDF SMILES Flexibase

13259085

Analogs

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Popular Name: (3S)-3-(2-chlorophenyl)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]propanoic (3S)-3-(2-chlorophenyl)-3-[(1-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)	1.40	7.08	-60.72	1	7	-1	107	421.882	6	↓ MOL2 SDF SMILES Flexibase

13259086

Analogs

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Popular Name: (3R)-3-(2-chlorophenyl)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]propanoic (3R)-3-(2-chlorophenyl)-3-[(1-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)	1.40	6.69	-58.19	1	7	-1	107	421.882	6	↓ MOL2 SDF SMILES Flexibase

13259095

Analogs

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Popular Name: (3S)-3-(2-chlorophenyl)-3-[[(2R)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]propanoic (3S)-3-(2-chlorophenyl)-3-[[(2R)…

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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)	1.73	7.88	-60.11	1	7	-1	107	435.909	6	↓ MOL2 SDF SMILES Flexibase

13259096

Analogs

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Popular Name: (3S)-3-(2-chlorophenyl)-3-[[(2S)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]propanoic (3S)-3-(2-chlorophenyl)-3-[[(2S)…

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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)	1.73	7.63	-59.89	1	7	-1	107	435.909	6	↓ MOL2 SDF SMILES Flexibase

13259239

Analogs

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Popular Name: (3S)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(2-chlorophenyl)propanoic (3S)-3-[(1-acetylindoline-5-carb…

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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)	1.39	9.46	-62.47	1	6	-1	90	385.827	5	↓ MOL2 SDF SMILES Flexibase

13259240

Analogs

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Popular Name: (3R)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(2-chlorophenyl)propanoic (3R)-3-[(1-acetylindoline-5-carb…

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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)	1.39	9.03	-57.99	1	6	-1	90	385.827	5	↓ MOL2 SDF SMILES Flexibase

13261606

Analogs

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Popular Name: 4-[[(1-acetylindoline-5-carbonyl)amino]methyl]benzoic 4-[[(1-acetylindoline-5-carbonyl…

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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)	1.87	7.28	-60.3	1	6	-1	90	337.355	4	↓ MOL2 SDF SMILES Flexibase

23040635

Analogs

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Popular Name: (2R)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-indoline-5-carboxamide (2R)-N-[(2,4-dimethylphenyl)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)	2.90	9.8	-18.1	0	5	0	58	386.517	4	↓ MOL2 SDF SMILES Flexibase

23040636

Analogs

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Popular Name: (2S)-N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-indoline-5-carboxamide (2S)-N-[(2,4-dimethylphenyl)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)	2.90	9.58	-14.96	0	5	0	58	386.517	4	↓ MOL2 SDF SMILES Flexibase

13427276

Analogs

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Popular Name: (3R)-3-(4-methoxyphenyl)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]propanoic (3R)-3-(4-methoxyphenyl)-3-[(1-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)	0.83	5.82	-61.51	1	8	-1	116	417.463	7	↓ MOL2 SDF SMILES Flexibase

13427278

Analogs

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Popular Name: (3S)-3-(4-methoxyphenyl)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]propanoic (3S)-3-(4-methoxyphenyl)-3-[(1-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)	0.83	5.74	-58.9	1	8	-1	116	417.463	7	↓ MOL2 SDF SMILES Flexibase

13427286

Analogs

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Popular Name: (3S)-3-(4-methoxyphenyl)-3-[[(2S)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]propanoic (3S)-3-(4-methoxyphenyl)-3-[[(2S…

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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)	1.16	6.25	-58.11	1	8	-1	116	431.49	7	↓ MOL2 SDF SMILES Flexibase

13427493

Analogs

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Popular Name: (3R)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic (3R)-3-[(1-acetylindoline-5-carb…

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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)	0.82	8.14	-60.57	1	7	-1	99	381.408	6	↓ MOL2 SDF SMILES Flexibase

13427495

Analogs

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Popular Name: (3S)-3-[(1-acetylindoline-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic (3S)-3-[(1-acetylindoline-5-carb…

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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)	0.82	8.16	-60.96	1	7	-1	99	381.408	6	↓ MOL2 SDF SMILES Flexibase

13427842

Analogs

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Popular Name: (3S)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]-3-phenyl-propanoic (3S)-3-[(1-methylsulfonylindolin…

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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)	0.77	6.43	-58.95	1	7	-1	107	387.437	6	↓ MOL2 SDF SMILES Flexibase

13427843

Analogs

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Popular Name: (3R)-3-[(1-methylsulfonylindoline-5-carbonyl)amino]-3-phenyl-propanoic (3R)-3-[(1-methylsulfonylindolin…

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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)	0.77	6.43	-61.91	1	7	-1	107	387.437	6	↓ MOL2 SDF SMILES Flexibase

13427852

Analogs

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Popular Name: (3S)-3-[[(2R)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]-3-phenyl-propanoic (3S)-3-[[(2R)-2-methyl-1-methyls…

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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)	1.10	7.24	-58.28	1	7	-1	107	401.464	6	↓ MOL2 SDF SMILES Flexibase

13427853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(2S)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]-3-phenyl-propanoic (3S)-3-[[(2S)-2-methyl-1-methyls…

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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)	1.10	6.95	-58.15	1	7	-1	107	401.464	6	↓ MOL2 SDF SMILES Flexibase

13427999

Analogs

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Popular Name: (3S)-3-[(1-acetylindoline-5-carbonyl)amino]-3-phenyl-propanoic (3S)-3-[(1-acetylindoline-5-carb…

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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)	0.76	8.61	-55.03	1	6	-1	90	351.382	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29637
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 = 29637 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29637&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": "29637"        

    });
</script>

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