ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

43609264

Analogs

14881383

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-6-(2-methyl-1,3-benzothiazol-5-yl)-3,6-diazabicyclo[2.2.1]hep (1R,4R)-3-(1,3-benzodioxol-5-ylm…

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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	8.69	-59.61	1	6	1	56	394.476	3	↓ MOL2 SDF SMILES Flexibase

43609524

Analogs

14885177

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R)-3-[3-(2-methoxyphenyl)propanoyl]-6-(2-methyl-1,3-benzothiazol-5-yl)-3,6-diazabicyclo[2.2.1]h (1R,4R)-3-[3-(2-methoxyphenyl)pr…

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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)	3.13	9.9	-31.47	0	6	0	63	421.522	5	↓ MOL2 SDF SMILES Flexibase

11813231

Analogs

20450031

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-2-(2-fluorophenyl)-5-(1-phenethyl-4-piperidyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (1S,4S)-2-(2-fluorophenyl)-5-(1-…

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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)	3.70	2.3	-113.06	2	4	2	29	395.522	5	↓ MOL2 SDF SMILES Flexibase

11813456

Analogs

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Popular Name: (1S,4S)-3-(3-chlorobenzoyl)-6-(2,5-dimethoxyphenyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-3-(3-chlorobenzoyl)-6-(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)	2.62	0.45	-19.35	0	6	0	59	386.835	4	↓ MOL2 SDF SMILES Flexibase

11815170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-2-(2-chlorophenyl)-5-[(2-hydroxy-4-methoxy-phenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-on (1S,4S)-2-(2-chlorophenyl)-5-[(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)	3.36	-0.5	-43.27	2	5	1	54	359.833	4	↓ MOL2 SDF SMILES Flexibase

11815349

Analogs

43609933

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-6-(2-methyl-1,3-benzothiazol-5-yl)-3-(3-thienylmethyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-6-(2-methyl-1,3-benzothi…

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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	-1.22	-53.95	1	4	1	38	356.496	3	↓ MOL2 SDF SMILES Flexibase

11839164

Analogs

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Popular Name: (1S,4S)-2-(2-methoxy-5-phenyl-phenyl)-5-[2-(1-methylpyrrol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]hepta (1S,4S)-2-(2-methoxy-5-phenyl-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	2.25	-23.44	0	6	0	55	415.493	5	↓ MOL2 SDF SMILES Flexibase

11840707

Analogs

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Popular Name: (1S,4S)-6-(3-chloro-4-methoxy-phenyl)-3-[(E)-3-(2-thienyl)prop-2-enoyl]-3,6-diazabicyclo[2.2.1]hepta (1S,4S)-6-(3-chloro-4-methoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	-0.1	-24.15	0	5	0	50	388.876	4	↓ MOL2 SDF SMILES Flexibase

11975558

Analogs

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Popular Name: (1S,4S)-3-(cyclohexylmethyl)-6-(2-fluorophenyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-3-(cyclohexylmethyl)-6-(…

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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)	3.76	1.86	-43.9	1	3	1	25	303.401	3	↓ MOL2 SDF SMILES Flexibase

11977038

Analogs

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Popular Name: (1S,4S)-3-[(5-chloro-2-hydroxy-phenyl)methyl]-6-(2-methylsulfanylphenyl)-3,6-diazabicyclo[2.2.1]hept (1S,4S)-3-[(5-chloro-2-hydroxy-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)	3.74	-0.2	-45.84	2	4	1	45	375.901	4	↓ MOL2 SDF SMILES Flexibase

11980639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-6-(2,5-dimethoxyphenyl)-3-(quinoline-2-carbonyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-6-(2,5-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)	2.51	0.2	-20.92	0	7	0	72	403.438	4	↓ MOL2 SDF SMILES Flexibase

11998217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-3-[1-(4-chlorophenyl)cyclobutanecarbonyl]-6-(2-fluorophenyl)-3,6-diazabicyclo[2.2.1]heptan-5 (1S,4S)-3-[1-(4-chlorophenyl)cyc…

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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)	3.81	1.65	-20.65	0	4	0	41	398.865	3	↓ MOL2 SDF SMILES Flexibase

11998646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-6-(4-chloro-2-methoxy-5-methyl-phenyl)-3-[3-(3-methoxyphenyl)propanoyl]-3,6-diazabicyclo[2.2 (1S,4S)-6-(4-chloro-2-methoxy-5-…

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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)	4.07	1.26	-19.57	0	6	0	59	428.916	6	↓ MOL2 SDF SMILES Flexibase

12021060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-3-[(2-hydroxy-3-methoxy-phenyl)methyl]-6-(2-methoxy-5-methyl-phenyl)-3,6-diazabicyclo[2.2.1] (1S,4S)-3-[(2-hydroxy-3-methoxy-…

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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	0.31	-39.26	2	6	1	63	369.441	5	↓ MOL2 SDF SMILES Flexibase

12024886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-6-(2-fluorophenyl)-3-[[1-(2-pyridyl)pyrrol-2-yl]methyl]-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-6-(2-fluorophenyl)-3-[[1…

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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)	2.89	2.97	-40.02	1	5	1	43	363.416	4	↓ MOL2 SDF SMILES Flexibase

12025943

Analogs

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Popular Name: (1S,4S)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methoxy-5-phenyl-phenyl)-2,5-diazabicyclo[2.2.1]he (1S,4S)-5-[(1,5-dimethylpyrazol-…

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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	2.13	-48.53	1	6	1	52	403.506	5	↓ MOL2 SDF SMILES Flexibase

12028979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-3-[[1-(5-chloro-2-pyridyl)pyrrol-2-yl]methyl]-6-(2,5-dimethoxyphenyl)-3,6-diazabicyclo[2.2.1 (1S,4S)-3-[[1-(5-chloro-2-pyridy…

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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)	3.67	2.18	-37.92	1	7	1	61	439.923	6	↓ MOL2 SDF SMILES Flexibase

12030306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2,5-diazabicyclo[2.2 (1S,4S)-2-(1,3-benzodioxol-5-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)	2.79	-0.39	-58.3	2	7	1	72	407.425	4	↓ MOL2 SDF SMILES Flexibase

12030710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(8-methoxy-2-quinolyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-on (1S,4S)-2-(1,3-benzodioxol-5-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)	2.73	-0.56	-54.89	1	7	1	65	404.446	4	↓ MOL2 SDF SMILES Flexibase

12030719

Analogs

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Popular Name: (1S,4S)-6-(3-chloro-4-methoxy-phenyl)-3-[[1-(2-pyridyl)pyrrol-2-yl]methyl]-3,6-diazabicyclo[2.2.1]he (1S,4S)-6-(3-chloro-4-methoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	1.91	-44.8	1	6	1	52	409.897	5	↓ MOL2 SDF SMILES Flexibase

12031382

Analogs

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Popular Name: (1S,4S)-6-(4-methoxy-2-methyl-phenyl)-3-[(1-thiazol-2-ylpyrrol-2-yl)methyl]-3,6-diazabicyclo[2.2.1]h (1S,4S)-6-(4-methoxy-2-methyl-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	1.87	-46.63	1	6	1	52	395.508	5	↓ MOL2 SDF SMILES Flexibase

12034340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-6-(2-methoxy-5-methyl-phenyl)-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[2.2.1]heptan-5 (1S,4S)-6-(2-methoxy-5-methyl-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	3.13	-20	0	5	0	50	404.388	4	↓ MOL2 SDF SMILES Flexibase

12034396

Analogs

43619722

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-2-(2-fluorophenyl)-5-[(2,4,5-trimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (1S,4S)-2-(2-fluorophenyl)-5-[(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)	2.50	2.38	-42.37	1	6	1	52	387.431	6	↓ MOL2 SDF SMILES Flexibase

12034694

Analogs

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Popular Name: (1S,4S)-6-(2-methylsulfanylphenyl)-3-(4-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-6-(2-methylsulfanylpheny…

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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)	2.03	1.3	-25.49	0	6	0	58	404.495	4	↓ MOL2 SDF SMILES Flexibase

12036010

Analogs

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Popular Name: (1S,4S)-3-(3-chlorobenzoyl)-6-(2-methylsulfanylphenyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-3-(3-chlorobenzoyl)-6-(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)	2.96	0.56	-18.13	0	4	0	41	372.877	3	↓ MOL2 SDF SMILES Flexibase

12039512

Analogs

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Popular Name: (1S,4S)-5-(3-chlorobenzoyl)-2-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (1S,4S)-5-(3-chlorobenzoyl)-2-(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)	2.83	1.73	-23.86	0	4	0	41	362.763	2	↓ MOL2 SDF SMILES Flexibase

12040193

Analogs

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Popular Name: (1S,4S)-5-[2-(3,5-dimethylisoxazol-4-yl)acetyl]-2-(2-methoxy-5-phenyl-phenyl)-2,5-diazabicyclo[2.2.1 (1S,4S)-5-[2-(3,5-dimethylisoxaz…

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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)	3.12	2.59	-27.21	0	7	0	76	431.492	5	↓ MOL2 SDF SMILES Flexibase

12041192

Analogs

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Popular Name: (1S,4S)-6-(3-chloro-4-methoxy-phenyl)-3-(2-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-6-(3-chloro-4-methoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	1.18	-29.44	0	7	0	68	422.872	4	↓ MOL2 SDF SMILES Flexibase

12041438

Analogs

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Popular Name: (1S,4S)-6-(3-chlorophenyl)-3-(3-thienylmethyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-6-(3-chlorophenyl)-3-(3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	0.37	-45.66	1	3	1	25	319.837	3	↓ MOL2 SDF SMILES Flexibase

12210075

Analogs

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Popular Name: (1S,4S)-6-(3-chloro-4-methoxy-phenyl)-3-(3-furylmethyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-6-(3-chloro-4-methoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	1.78	-50.84	1	5	1	47	333.795	4	↓ MOL2 SDF SMILES Flexibase

12211706

Analogs

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Popular Name: (1S,4S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-(m-tolyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-3-[(E)-3-(3-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)	3.60	1.94	-22.89	0	4	0	41	350.393	3	↓ MOL2 SDF SMILES Flexibase

12217370

Analogs

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Popular Name: (1S,4S)-6-(2-chlorophenyl)-3-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,6-diazabicyclo[2.2.1]heptan-5-o (1S,4S)-6-(2-chlorophenyl)-3-[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)	3.99	3.21	-19.61	0	4	0	41	408.807	4	↓ MOL2 SDF SMILES Flexibase

12218028

Analogs

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Popular Name: (1S,4S)-6-(3-chloro-4-methoxy-phenyl)-3-[2-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[2.2.1]heptan-5 (1S,4S)-6-(3-chloro-4-methoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	2.26	-25.9	0	5	0	50	424.806	4	↓ MOL2 SDF SMILES Flexibase

12218321

Analogs

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Popular Name: (1S,4S)-6-(2-fluorophenyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[2.2.1]heptan-5-on (1S,4S)-6-(2-fluorophenyl)-3-[[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	3.55	-50.15	1	4	1	34	381.349	5	↓ MOL2 SDF SMILES Flexibase

12218426

Analogs

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Popular Name: (1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-on (1S,4S)-2-(2-chlorophenyl)-5-[(E…

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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)	4.17	1.93	-43.94	1	4	1	34	369.872	5	↓ MOL2 SDF SMILES Flexibase

12218992

Analogs

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Popular Name: (1S,4S)-5-[2-(2-chlorophenyl)acetyl]-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (1S,4S)-5-[2-(2-chlorophenyl)ace…

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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)	3.23	1.47	-22.72	0	4	0	41	358.8	3	↓ MOL2 SDF SMILES Flexibase

12219192

Analogs

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Popular Name: (1S,4S)-6-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-6-(2-chlorophenyl)-3-[4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	2.84	-18.75	0	4	0	41	394.78	3	↓ MOL2 SDF SMILES Flexibase

12219284

Analogs

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Popular Name: (1S,4S)-2-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (1S,4S)-2-(2-fluorophenyl)-5-[(1…

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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)	3.09	2.55	-45.6	1	4	1	30	350.417	3	↓ MOL2 SDF SMILES Flexibase

55035862

Analogs

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Popular Name: (1S,4S)-6-(2-methylsulfanylphenyl)-3-(2-pyridylmethyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-6-(2-methylsulfanylpheny…

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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)	1.97	7.25	-11.93	0	4	0	36	325.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.25	-36.87	1	4	1	38	326.445	4	↓ MOL2 SDF SMILES Flexibase

55060777

Analogs

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Popular Name: (1S,4S)-6-(2-fluorophenyl)-3-(quinoxalin-5-ylmethyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-6-(2-fluorophenyl)-3-(qu…

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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)	2.62	6.46	-16.32	0	5	0	49	348.381	3	↓ MOL2 SDF SMILES Flexibase

55108857

Analogs

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Popular Name: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan- (1S,4S)-2-(2,5-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)	2.46	6.97	-18.67	0	7	0	60	392.459	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7	-32.35	1	7	1	61	393.467	5	↓ MOL2 SDF SMILES Flexibase

55119351

Analogs

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Popular Name: (1S,4S)-3-(1-benzyl-4-piperidyl)-6-(2-methoxy-5-methyl-phenyl)-3,6-diazabicyclo[2.2.1]heptan-5-one (1S,4S)-3-(1-benzyl-4-piperidyl)…

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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)	3.61	10.84	-39.86	1	5	1	37	406.55	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1276
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 = 1276 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1276&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": "1276"        

    });
</script>

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