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ZINC Item

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17972717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methoxy-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide 7-methoxy-N,2-dimethyl-N-[(4-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)	3.14	9.72	-14.91	0	4	0	42	366.486	5	↓ MOL2 SDF SMILES Flexibase

36634369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[[4-(difluoromethoxy)-3-methoxy-phenyl]methyl]-N,2-dimethyl-quinoline-3-carboxamide 6-chloro-N-[[4-(difluoromethoxy)…

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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)	3.53	9.36	-15.05	0	5	0	52	420.843	6	↓ MOL2 SDF SMILES Flexibase

53916204

Analogs

7921183

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-hydroxyphenyl)methyl]-N,2,7-trimethyl-quinoline-3-carboxamide N-[(2-hydroxyphenyl)methyl]-N,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)	3.04	7.33	-12.37	1	4	0	53	320.392	3	↓ MOL2 SDF SMILES Flexibase

13256992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]propanoic (3S)-3-(4-chlorophenyl)-3-[(7-fl…

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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)	2.52	9.44	-48.63	1	5	-1	82	385.802	5	↓ MOL2 SDF SMILES Flexibase

13256993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]propanoic (3R)-3-(4-chlorophenyl)-3-[(7-fl…

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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)	2.52	8.64	-54.05	1	5	-1	82	385.802	5	↓ MOL2 SDF SMILES Flexibase

13256994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(4-chlorophenyl)propanoic (3S)-3-[(6-chloro-2-methyl-quino…

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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	9.04	-50.78	1	5	-1	82	402.257	5	↓ MOL2 SDF SMILES Flexibase

13256995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(4-chlorophenyl)propanoic (3R)-3-[(6-chloro-2-methyl-quino…

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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	9.03	-50.82	1	5	-1	82	402.257	5	↓ MOL2 SDF SMILES Flexibase

13257340

Analogs

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Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[(7-fluoro-2-methyl-quinoline-3-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)	1.49	8.1	-51.56	1	7	-1	101	411.409	7	↓ MOL2 SDF SMILES Flexibase

13257341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[(7-fluoro-2-methyl-quinoline-3-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)	1.49	7.35	-59.76	1	7	-1	101	411.409	7	↓ MOL2 SDF SMILES Flexibase

13257342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic (3R)-3-[(6-chloro-2-methyl-quino…

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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)	2.00	7.71	-57.14	1	7	-1	101	427.864	7	↓ MOL2 SDF SMILES Flexibase

13257343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic (3S)-3-[(6-chloro-2-methyl-quino…

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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)	2.00	8.55	-51.91	1	7	-1	101	427.864	7	↓ MOL2 SDF SMILES Flexibase

13257931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3S)-3-[(7-fluoro-2-methyl-quino…

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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)	2.00	8.98	-48.76	1	5	-1	82	369.347	5	↓ MOL2 SDF SMILES Flexibase

13257932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3R)-3-[(7-fluoro-2-methyl-quino…

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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)	2.00	8.19	-54.34	1	5	-1	82	369.347	5	↓ MOL2 SDF SMILES Flexibase

13257933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3S)-3-[(6-chloro-2-methyl-quino…

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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)	2.52	8.59	-50.99	1	5	-1	82	385.802	5	↓ MOL2 SDF SMILES Flexibase

13257934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3R)-3-[(6-chloro-2-methyl-quino…

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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)	2.52	8.58	-50.96	1	5	-1	82	385.802	5	↓ MOL2 SDF SMILES Flexibase

13258327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(7-fluoro-2-methyl-quino…

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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	9.58	-49.77	1	5	-1	82	365.384	5	↓ MOL2 SDF SMILES Flexibase

13258328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(7-fluoro-2-methyl-quino…

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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	8.77	-56.31	1	5	-1	82	365.384	5	↓ MOL2 SDF SMILES Flexibase

13258329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(6-chloro-2-methyl-quino…

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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)	2.80	9.19	-53.94	1	5	-1	82	381.839	5	↓ MOL2 SDF SMILES Flexibase

13258330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(6-chloro-2-methyl-quino…

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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)	2.80	9.2	-53.99	1	5	-1	82	381.839	5	↓ MOL2 SDF SMILES Flexibase

13259271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-chlorophenyl)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]propanoic (3S)-3-(2-chlorophenyl)-3-[(7-fl…

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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)	2.47	9.53	-51.28	1	5	-1	82	385.802	5	↓ MOL2 SDF SMILES Flexibase

13259272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2-chlorophenyl)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]propanoic (3R)-3-(2-chlorophenyl)-3-[(7-fl…

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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)	2.47	9.43	-53.1	1	5	-1	82	385.802	5	↓ MOL2 SDF SMILES Flexibase

13259273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(2-chlorophenyl)propanoic (3S)-3-[(6-chloro-2-methyl-quino…

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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)	2.98	9.87	-51.43	1	5	-1	82	402.257	5	↓ MOL2 SDF SMILES Flexibase

13259274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(2-chlorophenyl)propanoic (3R)-3-[(6-chloro-2-methyl-quino…

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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)	2.98	9.93	-50.84	1	5	-1	82	402.257	5	↓ MOL2 SDF SMILES Flexibase

13261615

Analogs

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Popular Name: 4-[[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]methyl]benzoic 4-[[(7-fluoro-2-methyl-quinoline…

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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)	2.95	7.37	-53.41	1	5	-1	82	337.33	4	↓ MOL2 SDF SMILES Flexibase

13261616

Analogs

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Popular Name: 4-[[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]methyl]benzoic 4-[[(6-chloro-2-methyl-quinoline…

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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)	3.47	7.8	-52.33	1	5	-1	82	353.785	4	↓ MOL2 SDF SMILES Flexibase

13427548

Analogs

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Popular Name: (3R)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoic (3R)-3-[(7-fluoro-2-methyl-quino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	8.2	-49.94	1	6	-1	91	381.383	6	↓ MOL2 SDF SMILES Flexibase

13427550

Analogs

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Popular Name: (3S)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoic (3S)-3-[(7-fluoro-2-methyl-quino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	7.39	-57.04	1	6	-1	91	381.383	6	↓ MOL2 SDF SMILES Flexibase

13427551

Analogs

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Popular Name: (3R)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoic (3R)-3-[(6-chloro-2-methyl-quino…

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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)	2.41	7.82	-54.51	1	6	-1	91	397.838	6	↓ MOL2 SDF SMILES Flexibase

13427552

Analogs

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Popular Name: (3S)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoic (3S)-3-[(6-chloro-2-methyl-quino…

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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)	2.41	7.82	-54.55	1	6	-1	91	397.838	6	↓ MOL2 SDF SMILES Flexibase

13428034

Analogs

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Popular Name: (3S)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]-3-phenyl-propanoic (3S)-3-[(7-fluoro-2-methyl-quino…

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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)	1.84	8.13	-56.87	1	5	-1	82	351.357	5	↓ MOL2 SDF SMILES Flexibase

13428035

Analogs

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Popular Name: (3R)-3-[(7-fluoro-2-methyl-quinoline-3-carbonyl)amino]-3-phenyl-propanoic (3R)-3-[(7-fluoro-2-methyl-quino…

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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)	1.84	8.14	-57.02	1	5	-1	82	351.357	5	↓ MOL2 SDF SMILES Flexibase

13428036

Analogs

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Popular Name: (3S)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-phenyl-propanoic (3S)-3-[(6-chloro-2-methyl-quino…

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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	8.56	-54.69	1	5	-1	82	367.812	5	↓ MOL2 SDF SMILES Flexibase

13428037

Analogs

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Popular Name: (3R)-3-[(6-chloro-2-methyl-quinoline-3-carbonyl)amino]-3-phenyl-propanoic (3R)-3-[(6-chloro-2-methyl-quino…

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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	9.34	-49.15	1	5	-1	82	367.812	5	↓ MOL2 SDF SMILES Flexibase

14236575

Analogs

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Popular Name: N-[[4-(diethylsulfamoyl)phenyl]methyl]-7-methoxy-2-methyl-quinoline-3-carboxamide N-[[4-(diethylsulfamoyl)phenyl]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)	3.00	6.7	-18.04	1	7	0	89	441.553	8	↓ MOL2 SDF SMILES Flexibase

14241684

Analogs

14241685

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Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-methoxy-2-methyl-quinoline-3-carboxamide N-[(1S)-1-(3,4-difluorophenyl)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)	3.75	7.95	-16.8	1	4	0	51	356.372	4	↓ MOL2 SDF SMILES Flexibase

14241685

Analogs

14241684

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-7-methoxy-2-methyl-quinoline-3-carboxamide N-[(1R)-1-(3,4-difluorophenyl)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)	3.75	7.95	-14.43	1	4	0	51	356.372	4	↓ MOL2 SDF SMILES Flexibase

14249218

Analogs

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Popular Name: N-[[4-(diethylsulfamoyl)phenyl]methyl]-2,6-dimethyl-quinoline-3-carboxamide N-[[4-(diethylsulfamoyl)phenyl]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)	3.39	8.05	-15.1	1	6	0	79	425.554	7	↓ MOL2 SDF SMILES Flexibase

67329561

Analogs

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Popular Name: 7-methoxy-2-methyl-N-[(3-nitrophenyl)methyl]quinoline-3-carboxamide 7-methoxy-2-methyl-N-[(3-nitroph…

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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)	2.87	7.7	-18.14	1	7	0	97	351.362	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40787
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 = 40787 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40787&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": "40787"        

    });
</script>

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