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ZINC Item

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36635964

Analogs

36635965

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-benzyl-3-(4-fluorophenyl)-1-oxo-isochromane-6-carboxamide (3R)-N-benzyl-3-(4-fluorophenyl)…

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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)	4.08	11.4	-11.5	1	4	0	55	375.399	4	↓ MOL2 SDF SMILES Flexibase

36635965

Analogs

36635964

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-benzyl-3-(4-fluorophenyl)-1-oxo-isochromane-6-carboxamide (3S)-N-benzyl-3-(4-fluorophenyl)…

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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)	4.08	11.41	-11.52	1	4	0	55	375.399	4	↓ MOL2 SDF SMILES Flexibase

36635970

Analogs

36635971

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-isochromane-6-carboxamide (3R)-3-(4-fluorophenyl)-N-[(2-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)	4.08	10.74	-12.72	1	5	0	65	405.425	5	↓ MOL2 SDF SMILES Flexibase

36635971

Analogs

36635970

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-isochromane-6-carboxamide (3S)-3-(4-fluorophenyl)-N-[(2-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)	4.08	10.75	-12.86	1	5	0	65	405.425	5	↓ MOL2 SDF SMILES Flexibase

13256764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3R)-3-(4-chlorophenyl)-3-[[(3R)…

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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	13	-50.11	1	6	-1	96	448.882	6	↓ MOL2 SDF SMILES Flexibase

13256765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3S)-3-(4-chlorophenyl)-3-[[(3R)…

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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	12.23	-54.21	1	6	-1	96	448.882	6	↓ MOL2 SDF SMILES Flexibase

13256766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3R)-3-(4-chlorophenyl)-3-[[(3S)…

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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	13.02	-50.74	1	6	-1	96	448.882	6	↓ MOL2 SDF SMILES Flexibase

13256767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3S)-3-(4-chlorophenyl)-3-[[(3S)…

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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	12.94	-50.51	1	6	-1	96	448.882	6	↓ MOL2 SDF SMILES Flexibase

13257122

Analogs

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Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-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)	2.36	11.67	-55.25	1	8	-1	114	474.489	8	↓ MOL2 SDF SMILES Flexibase

13257123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-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)	2.36	10.93	-59.77	1	8	-1	114	474.489	8	↓ MOL2 SDF SMILES Flexibase

13257124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-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)	2.36	10.94	-59.8	1	8	-1	114	474.489	8	↓ MOL2 SDF SMILES Flexibase

13257125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-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)	2.36	10.91	-59.71	1	8	-1	114	474.489	8	↓ MOL2 SDF SMILES Flexibase

13257701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-fluorophenyl)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3R)-3-(4-fluorophenyl)-3-[[(3R)…

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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	12.55	-50.14	1	6	-1	96	432.427	6	↓ MOL2 SDF SMILES Flexibase

13257702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3S)-3-(4-fluorophenyl)-3-[[(3R)…

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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	11.77	-54.46	1	6	-1	96	432.427	6	↓ MOL2 SDF SMILES Flexibase

13257703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-fluorophenyl)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3R)-3-(4-fluorophenyl)-3-[[(3S)…

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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	12.57	-50.85	1	6	-1	96	432.427	6	↓ MOL2 SDF SMILES Flexibase

13257704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3S)-3-(4-fluorophenyl)-3-[[(3S)…

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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	11.77	-54.3	1	6	-1	96	432.427	6	↓ MOL2 SDF SMILES Flexibase

13258097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]-3-(p-tolyl)propanoic (3R)-3-[[(3R)-1-oxo-3-phenyl-iso…

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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)	3.16	13.17	-52.82	1	6	-1	96	428.464	6	↓ MOL2 SDF SMILES Flexibase

13258098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]-3-(p-tolyl)propanoic (3S)-3-[[(3R)-1-oxo-3-phenyl-iso…

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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)	3.16	12.38	-57.4	1	6	-1	96	428.464	6	↓ MOL2 SDF SMILES Flexibase

13258099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]-3-(p-tolyl)propanoic (3R)-3-[[(3S)-1-oxo-3-phenyl-iso…

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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)	3.16	13.18	-53.47	1	6	-1	96	428.464	6	↓ MOL2 SDF SMILES Flexibase

13258100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]-3-(p-tolyl)propanoic (3S)-3-[[(3S)-1-oxo-3-phenyl-iso…

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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)	3.16	12.37	-57.29	1	6	-1	96	428.464	6	↓ MOL2 SDF SMILES Flexibase

13259041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3R)-3-(2-chlorophenyl)-3-[[(3R)…

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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)	3.34	13.07	-54.52	1	6	-1	96	448.882	6	↓ MOL2 SDF SMILES Flexibase

13259042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-chlorophenyl)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3S)-3-(2-chlorophenyl)-3-[[(3R)…

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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)	3.34	13.06	-55.47	1	6	-1	96	448.882	6	↓ MOL2 SDF SMILES Flexibase

13259043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2-chlorophenyl)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3R)-3-(2-chlorophenyl)-3-[[(3S)…

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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)	3.34	13.09	-55.35	1	6	-1	96	448.882	6	↓ MOL2 SDF SMILES Flexibase

13259044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-chlorophenyl)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3S)-3-(2-chlorophenyl)-3-[[(3S)…

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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)	3.34	13.06	-55.1	1	6	-1	96	448.882	6	↓ MOL2 SDF SMILES Flexibase

13261553

Analogs

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Popular Name: 4-[[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]methyl]benzoic 4-[[[(3R)-1-oxo-3-phenyl-isochro…

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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	10.95	-56.46	1	6	-1	96	400.41	5	↓ MOL2 SDF SMILES Flexibase

13261554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]methyl]benzoic 4-[[[(3S)-1-oxo-3-phenyl-isochro…

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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	10.96	-56.44	1	6	-1	96	400.41	5	↓ MOL2 SDF SMILES Flexibase

13427206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-methoxyphenyl)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3R)-3-(4-methoxyphenyl)-3-[[(3R…

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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)	2.77	11.79	-52.82	1	7	-1	105	444.463	7	↓ MOL2 SDF SMILES Flexibase

13427207

Analogs

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Popular Name: (3S)-3-(4-methoxyphenyl)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3S)-3-(4-methoxyphenyl)-3-[[(3R…

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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)	2.77	11.01	-57.87	1	7	-1	105	444.463	7	↓ MOL2 SDF SMILES Flexibase

13427209

Analogs

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Popular Name: (3R)-3-(4-methoxyphenyl)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3R)-3-(4-methoxyphenyl)-3-[[(3S…

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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)	2.77	11.8	-53.5	1	7	-1	105	444.463	7	↓ MOL2 SDF SMILES Flexibase

13427211

Analogs

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Popular Name: (3S)-3-(4-methoxyphenyl)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic (3S)-3-(4-methoxyphenyl)-3-[[(3S…

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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)	2.77	10.99	-57.78	1	7	-1	105	444.463	7	↓ MOL2 SDF SMILES Flexibase

13427796

Analogs

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Popular Name: (3R)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]-3-phenyl-propanoic (3R)-3-[[(3R)-1-oxo-3-phenyl-iso…

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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)	2.71	11.7	-56.88	1	6	-1	96	414.437	6	↓ MOL2 SDF SMILES Flexibase

13427797

Analogs

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Popular Name: (3S)-3-[[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]-3-phenyl-propanoic (3S)-3-[[(3R)-1-oxo-3-phenyl-iso…

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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)	2.71	12.37	-53.59	1	6	-1	96	414.437	6	↓ MOL2 SDF SMILES Flexibase

13427798

Analogs

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Popular Name: (3R)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]-3-phenyl-propanoic (3R)-3-[[(3S)-1-oxo-3-phenyl-iso…

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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)	2.71	12.5	-53.37	1	6	-1	96	414.437	6	↓ MOL2 SDF SMILES Flexibase

13427799

Analogs

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Popular Name: (3S)-3-[[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]-3-phenyl-propanoic (3S)-3-[[(3S)-1-oxo-3-phenyl-iso…

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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)	2.71	11.69	-56.98	1	6	-1	96	414.437	6	↓ MOL2 SDF SMILES Flexibase

13429284

Analogs

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Popular Name: 3-[benzyl-[(3R)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic 3-[benzyl-[(3R)-1-oxo-3-phenyl-i…

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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)	3.20	13.58	-44.88	0	6	-1	87	428.464	7	↓ MOL2 SDF SMILES Flexibase

13429286

Analogs

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Popular Name: 3-[benzyl-[(3S)-1-oxo-3-phenyl-isochroman-6-carbonyl]amino]propanoic 3-[benzyl-[(3S)-1-oxo-3-phenyl-i…

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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)	3.20	13.72	-50.88	0	6	-1	87	428.464	7	↓ MOL2 SDF SMILES Flexibase

60556700

Analogs

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Popular Name: (3S)-N-methyl-N-(o-tolylmethyl)-1-oxo-3-phenyl-isochromane-6-carboxamide (3S)-N-methyl-N-(o-tolylmethyl)-…

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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)	4.09	14.23	-12.87	0	4	0	47	385.463	4	↓ MOL2 SDF SMILES Flexibase

60559021

Analogs

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Popular Name: (3S)-N-methyl-1-oxo-3-phenyl-N-(p-tolylmethyl)isochromane-6-carboxamide (3S)-N-methyl-1-oxo-3-phenyl-N-(…

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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)	4.13	13.74	-12.48	0	4	0	47	385.463	4	↓ MOL2 SDF SMILES Flexibase

60582807

Analogs

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Popular Name: (3R)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxo-3-phenyl-isochromane-6-carboxamide (3R)-N-[(3,4-dimethoxyphenyl)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)	3.33	12.27	-16.81	0	6	0	65	431.488	6	↓ MOL2 SDF SMILES Flexibase

60612596

Analogs

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Popular Name: (3R)-N-[(3-fluoro-4-methoxy-phenyl)methyl]-N-methyl-1-oxo-3-phenyl-isochromane-6-carboxamide (3R)-N-[(3-fluoro-4-methoxy-phen…

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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)	3.83	12.43	-18.14	0	5	0	56	419.452	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 101590 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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