ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6728153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(isochroman-1-ylmethyl)-N-(2-methoxyphenyl)-oxamide N'-(isochroman-1-ylmethyl)-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)	1.79	-3	-8.97	2	6	0	76	340.379	5	↓ MOL2 SDF SMILES Flexibase

6728156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(isochroman-1-ylmethyl)-N-(2-methoxyphenyl)-oxamide N'-(isochroman-1-ylmethyl)-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)	1.79	-2.94	-9.02	2	6	0	76	340.379	5	↓ MOL2 SDF SMILES Flexibase

50245611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[(1S)-isochroman-1-yl]methanone [(3R)-3-(aminomethyl)pyrrolidin-…

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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)	0.53	4.84	-59.32	3	4	1	57	261.345	2	↓ MOL2 SDF SMILES Flexibase

50245612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R)-isochroman-1-yl]methanone [(3R)-3-(aminomethyl)pyrrolidin-…

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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)	0.53	5.09	-59.19	3	4	1	57	261.345	2	↓ MOL2 SDF SMILES Flexibase

50245613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1S)-isochroman-1-yl]methanone [(3S)-3-(aminomethyl)pyrrolidin-…

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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)	0.53	4.85	-58.97	3	4	1	57	261.345	2	↓ MOL2 SDF SMILES Flexibase

50245614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R)-isochroman-1-yl]methanone [(3S)-3-(aminomethyl)pyrrolidin-…

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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)	0.53	5.09	-59.79	3	4	1	57	261.345	2	↓ MOL2 SDF SMILES Flexibase

20118763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[[(1R)-isochroman-1-yl]methyl]pyridine-4-carboxamide 2-amino-N-[[(1R)-isochroman-1-yl…

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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)	1.23	3.66	-12.75	3	5	0	77	283.331	3	↓ MOL2 SDF SMILES Flexibase

20118765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[[(1S)-isochroman-1-yl]methyl]pyridine-4-carboxamide 2-amino-N-[[(1S)-isochroman-1-yl…

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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)	1.23	3.6	-12.89	3	5	0	77	283.331	3	↓ MOL2 SDF SMILES Flexibase

20118810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide N-[[(1R)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	3.04	-14.33	1	6	0	77	369.446	6	↓ MOL2 SDF SMILES Flexibase

20118812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S)-isochroman-1-yl]methyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide N-[[(1S)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	2.99	-14.1	1	6	0	77	369.446	6	↓ MOL2 SDF SMILES Flexibase

71497876

Analogs

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Popular Name: 4-[1-[[(1S)-isochroman-1-yl]methyl]imidazol-2-yl]-N-methyl-benzenesulfonamide 4-[1-[[(1S)-isochroman-1-yl]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)	2.74	6.94	-41.4	2	6	1	74	384.481	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.32	-13.95	1	6	0	73	383.473	5	↓ MOL2 SDF SMILES Flexibase

71497878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[1-[[(1R)-isochroman-1-yl]methyl]imidazol-2-yl]-N-methyl-benzenesulfonamide 4-[1-[[(1R)-isochroman-1-yl]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)	2.74	6.93	-40.17	2	6	1	74	384.481	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.79	-14.83	1	6	0	73	383.473	5	↓ MOL2 SDF SMILES Flexibase

52860985

Analogs

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Popular Name: 1-[[(1S)-isochroman-1-yl]methyl]piperazine 1-[[(1S)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	3.75	-40.12	2	3	1	29	233.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	2.41	-4.09	1	3	0	24	232.327	2	↓ MOL2 SDF SMILES Flexibase

52860986

Analogs

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Popular Name: 1-[[(1R)-isochroman-1-yl]methyl]piperazine 1-[[(1R)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	3.89	-39.93	2	3	1	29	233.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	2.55	-4.1	1	3	0	24	232.327	2	↓ MOL2 SDF SMILES Flexibase

11813400

Analogs

11813401

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-[[(1R)-isochroman-1-yl]methylamino]-2-oxo-ethyl]pyrazol-4-yl]thiophene-3-carboxamide N-[1-[2-[[(1R)-isochroman-1-yl]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)	1.46	-3.2	-26.45	2	7	0	85	396.472	6	↓ MOL2 SDF SMILES Flexibase

11813401

Analogs

11813400

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-[[(1S)-isochroman-1-yl]methylamino]-2-oxo-ethyl]pyrazol-4-yl]thiophene-3-carboxamide N-[1-[2-[[(1S)-isochroman-1-yl]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)	1.46	-3.26	-25.73	2	7	0	85	396.472	6	↓ MOL2 SDF SMILES Flexibase

11814723

Analogs

39353400
39353401

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Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-2-[(2S)-2-(3-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamid N-[[(1R)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	-2.13	-41.66	2	5	1	52	435.569	5	↓ MOL2 SDF SMILES Flexibase

11815343

Analogs

11815344
20271657
20271659

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(azepane-1-carbonyl)-1-isobutyl-N-[[(1R)-isochroman-1-yl]methyl]-4-oxo-pyridine-3-carboxamide 5-(azepane-1-carbonyl)-1-isobuty…

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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)	2.59	-0.14	-42.66	1	7	0	81	465.594	6	↓ MOL2 SDF SMILES Flexibase

11815344

Analogs

20271657
20271659
11815343

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(azepane-1-carbonyl)-1-isobutyl-N-[[(1S)-isochroman-1-yl]methyl]-4-oxo-pyridine-3-carboxamide 5-(azepane-1-carbonyl)-1-isobuty…

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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)	2.59	-0.39	-43.25	1	7	0	81	465.594	6	↓ MOL2 SDF SMILES Flexibase

11816152

Analogs

11816154
11816157
11816160

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1R)-isochroman-1-yl]methyl]propa 3-[(2S)-2-[(3,4-dimethoxyphenyl)…

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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)	2.54	-2.82	-20.41	2	7	0	86	452.551	9	↓ MOL2 SDF SMILES Flexibase

11816154

Analogs

11816157
11816160
11816152

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1R)-isochroman-1-yl]methyl]propa 3-[(2R)-2-[(3,4-dimethoxyphenyl)…

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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)	2.54	-2.32	-18.49	2	7	0	86	452.551	9	↓ MOL2 SDF SMILES Flexibase

11816157

Analogs

11816160
11816152
11816154

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1S)-isochroman-1-yl]methyl]propa 3-[(2S)-2-[(3,4-dimethoxyphenyl)…

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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)	2.54	-2.88	-21.01	2	7	0	86	452.551	9	↓ MOL2 SDF SMILES Flexibase

11816160

Analogs

11816152
11816154

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1S)-isochroman-1-yl]methyl]propa 3-[(2R)-2-[(3,4-dimethoxyphenyl)…

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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)	2.54	-2.44	-18.21	2	7	0	86	452.551	9	↓ MOL2 SDF SMILES Flexibase

11816479

Analogs

11816480

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(benzyl-methyl-amino)methyl]-N-[[(1S)-isochroman-1-yl]methyl]isoxazole-3-carboxamide 5-[(benzyl-methyl-amino)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	-0.2	-50.49	2	6	1	69	392.479	7	↓ MOL2 SDF SMILES Flexibase

11816480

Analogs

11816479

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(benzyl-methyl-amino)methyl]-N-[[(1R)-isochroman-1-yl]methyl]isoxazole-3-carboxamide 5-[(benzyl-methyl-amino)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	-0.14	-50.61	2	6	1	69	392.479	7	↓ MOL2 SDF SMILES Flexibase

19445571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1R)-1-[6-hydroxy-2-(2-pyridyl)pyrimidin-4-yl]-2-methyl-propyl]isochroman-1-carboxamide (1R)-N-[(1R)-1-[6-hydroxy-2-(2-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)	2.63	6.75	-17.87	2	7	0	97	404.47	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5.91	-51.88	1	7	-1	100	403.462	5	↓ MOL2 SDF SMILES Flexibase

19445573

Analogs

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Popular Name: (1R)-N-[(1S)-1-[6-hydroxy-2-(2-pyridyl)pyrimidin-4-yl]-2-methyl-propyl]isochroman-1-carboxamide (1R)-N-[(1S)-1-[6-hydroxy-2-(2-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)	2.63	6.75	-18.3	2	7	0	97	404.47	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5.91	-52.23	1	7	-1	100	403.462	5	↓ MOL2 SDF SMILES Flexibase

19445575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-[6-hydroxy-2-(2-pyridyl)pyrimidin-4-yl]-2-methyl-propyl]isochroman-1-carboxamide (1S)-N-[(1R)-1-[6-hydroxy-2-(2-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)	2.63	5.73	-18.43	2	7	0	97	404.47	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	4.89	-53.7	1	7	-1	100	403.462	5	↓ MOL2 SDF SMILES Flexibase

19445577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-[6-hydroxy-2-(2-pyridyl)pyrimidin-4-yl]-2-methyl-propyl]isochroman-1-carboxamide (1S)-N-[(1S)-1-[6-hydroxy-2-(2-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)	2.63	7.77	-21.15	2	7	0	97	404.47	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	6.93	-54.19	1	7	-1	100	403.462	5	↓ MOL2 SDF SMILES Flexibase

19447077

Analogs

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Popular Name: (3S)-1-isobutyl-N-[[(1R)-isochroman-1-yl]methyl]-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3S)-1-isobutyl-N-[[(1R)-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)	2.20	9.13	-14.05	0	5	0	50	344.455	5	↓ MOL2 SDF SMILES Flexibase

19447079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-isobutyl-N-[[(1R)-isochroman-1-yl]methyl]-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3R)-1-isobutyl-N-[[(1R)-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)	2.20	9.5	-14.68	0	5	0	50	344.455	5	↓ MOL2 SDF SMILES Flexibase

19447080

Analogs

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Popular Name: (3S)-1-isobutyl-N-[[(1S)-isochroman-1-yl]methyl]-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3S)-1-isobutyl-N-[[(1S)-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)	2.20	8.58	-11.87	0	5	0	50	344.455	5	↓ MOL2 SDF SMILES Flexibase

19447082

Analogs

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Popular Name: (3R)-1-isobutyl-N-[[(1S)-isochroman-1-yl]methyl]-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3R)-1-isobutyl-N-[[(1S)-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)	2.20	8.59	-11.35	0	5	0	50	344.455	5	↓ MOL2 SDF SMILES Flexibase

19452448

Analogs

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Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-5-isopropyl-N-methyl-[1,2,4]triazolo[5,1-b]pyrimidine-7-carboxamide N-[[(1R)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	11.83	-15.65	0	7	0	73	365.437	4	↓ MOL2 SDF SMILES Flexibase

19452450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S)-isochroman-1-yl]methyl]-5-isopropyl-N-methyl-[1,2,4]triazolo[5,1-b]pyrimidine-7-carboxamide N-[[(1S)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	11.28	-19.96	0	7	0	73	365.437	4	↓ MOL2 SDF SMILES Flexibase

19453407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-2-(4-isopropyltriazol-1-yl)-N-methyl-acetamide N-[[(1R)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	7.56	-19.56	0	6	0	60	328.416	5	↓ MOL2 SDF SMILES Flexibase

19453409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S)-isochroman-1-yl]methyl]-2-(4-isopropyltriazol-1-yl)-N-methyl-acetamide N-[[(1S)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	7.96	-23.1	0	6	0	60	328.416	5	↓ MOL2 SDF SMILES Flexibase

11843494

Analogs

11843495

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S)-isochroman-1-yl]methyl]-N',N'-dimethyl-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N-[[(1S)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	-2.83	-9.37	1	8	0	89	326.36	4	↓ MOL2 SDF SMILES Flexibase

11843495

Analogs

11843494

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-N',N'-dimethyl-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N-[[(1R)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	-2.77	-9.14	1	8	0	89	326.36	4	↓ MOL2 SDF SMILES Flexibase

11982282

Analogs

11982287

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-4-[4-[[(1R)-isochroman-1-yl]methylamino]-1-piperidyl]benzamide N-cyclopentyl-4-[4-[[(1R)-isochr…

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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)	4.37	-4.82	-52.38	3	5	1	58	434.604	6	↓ MOL2 SDF SMILES Flexibase

11982287

Analogs

11982282

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-4-[4-[[(1S)-isochroman-1-yl]methylamino]-1-piperidyl]benzamide N-cyclopentyl-4-[4-[[(1S)-isochr…

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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)	4.37	-4.86	-52.67	3	5	1	58	434.604	6	↓ MOL2 SDF SMILES Flexibase

12005528

Analogs

12005533

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-2-[[3-(3-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]ace N-[[(1R)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	-2.69	-16.58	1	8	0	94	432.509	6	↓ MOL2 SDF SMILES Flexibase

12005533

Analogs

12005528

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S)-isochroman-1-yl]methyl]-2-[[3-(3-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]ace N-[[(1S)-isochroman-1-yl]methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	-2.76	-16.65	1	8	0	94	432.509	6	↓ MOL2 SDF SMILES Flexibase

12038701

Analogs

12038706

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-[[(1R)-isochroman-1-yl]methylamino]-2-oxo-ethyl]pyrazol-4-yl]pyridine-2-carboxamide N-[1-[2-[[(1R)-isochroman-1-yl]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)	0.70	-3.52	-24.05	2	8	0	98	391.431	6	↓ MOL2 SDF SMILES Flexibase

12038706

Analogs

12038701

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[2-[[(1S)-isochroman-1-yl]methylamino]-2-oxo-ethyl]pyrazol-4-yl]pyridine-2-carboxamide N-[1-[2-[[(1S)-isochroman-1-yl]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)	0.70	-3.58	-23.5	2	8	0	98	391.431	6	↓ MOL2 SDF SMILES Flexibase

12040130

Analogs

12040133
12040135
12040138

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-(furan-2-carbonylamino)-N-[[(1R)-isochroman-1-yl]methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazo (5S)-2-(furan-2-carbonylamino)-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)	2.49	-3.77	-15.94	2	8	0	111	451.504	5	↓ MOL2 SDF SMILES Flexibase

12040133

Analogs

12040135
12040138
12040130

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-(furan-2-carbonylamino)-N-[[(1R)-isochroman-1-yl]methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazo (5R)-2-(furan-2-carbonylamino)-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)	2.49	-3.77	-15.75	2	8	0	111	451.504	5	↓ MOL2 SDF SMILES Flexibase

12040135

Analogs

12040138
12040130
12040133

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-(furan-2-carbonylamino)-N-[[(1S)-isochroman-1-yl]methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazo (5S)-2-(furan-2-carbonylamino)-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)	2.49	-3.84	-15.79	2	8	0	111	451.504	5	↓ MOL2 SDF SMILES Flexibase

12040138

Analogs

12040130
12040133
12040135

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-(furan-2-carbonylamino)-N-[[(1S)-isochroman-1-yl]methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazo (5R)-2-(furan-2-carbonylamino)-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)	2.49	-3.83	-15.98	2	8	0	111	451.504	5	↓ MOL2 SDF SMILES Flexibase

12041507

Analogs

12041511

Draw Identity 99% 90% 80% 70%

Popular Name: N'-allyl-N-[[(1R)-isochroman-1-yl]methyl]-1-[(5-methyl-2-furyl)methyl]-4-oxo-pyridine-3,5-dicarboxam N'-allyl-N-[[(1R)-isochroman-1-y…

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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	-0.27	-45.38	2	8	0	103	461.518	8	↓ MOL2 SDF SMILES Flexibase

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