ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62824822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-5-iodo-benzoic 2-[[(1S,4R)-5-azabicyclo[2.2.1]h…

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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)	3.68	8.72	-45.31	1	5	-1	72	385.181	2	↓ MOL2 SDF SMILES Flexibase

62824823

Analogs

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Popular Name: 2-[[(1R,4S)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-5-iodo-benzoic 2-[[(1R,4S)-5-azabicyclo[2.2.1]h…

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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)	3.68	8.72	-45.91	1	5	-1	72	385.181	2	↓ MOL2 SDF SMILES Flexibase

62825607

Analogs

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Popular Name: 2-[[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-3,5-dibromo-benzoic 2-[[(1S,4R)-5-azabicyclo[2.2.1]h…

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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)	4.15	8.64	-44.28	1	5	-1	72	417.077	2	↓ MOL2 SDF SMILES Flexibase

62825608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,4S)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-3,5-dibromo-benzoic 2-[[(1R,4S)-5-azabicyclo[2.2.1]h…

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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)	4.15	8.83	-44.49	1	5	-1	72	417.077	2	↓ MOL2 SDF SMILES Flexibase

62826163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-3,5-dimethyl-benzoic 2-[[(1S,4R)-5-azabicyclo[2.2.1]h…

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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	8.98	-54.07	1	5	-1	72	287.339	2	↓ MOL2 SDF SMILES Flexibase

62826164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,4S)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-3,5-dimethyl-benzoic 2-[[(1R,4S)-5-azabicyclo[2.2.1]h…

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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	8.99	-55.4	1	5	-1	72	287.339	2	↓ MOL2 SDF SMILES Flexibase

62827291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-3-bromo-benzoic 2-[[(1S,4R)-5-azabicyclo[2.2.1]h…

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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	8.31	-52.66	1	5	-1	72	338.181	2	↓ MOL2 SDF SMILES Flexibase

62827292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,4S)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-3-bromo-benzoic 2-[[(1R,4S)-5-azabicyclo[2.2.1]h…

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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	8.22	-49.22	1	5	-1	72	338.181	2	↓ MOL2 SDF SMILES Flexibase

63009474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-3-fluoro-benzoic 4-[[(1S,4R)-5-azabicyclo[2.2.1]h…

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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	7.4	-49.44	1	5	-1	72	277.275	2	↓ MOL2 SDF SMILES Flexibase

63009475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,4S)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-3-fluoro-benzoic 4-[[(1R,4S)-5-azabicyclo[2.2.1]h…

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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	7.41	-49.48	1	5	-1	72	277.275	2	↓ MOL2 SDF SMILES Flexibase

56150897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-(2-chloro-4-nitro-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-(2-chloro-4-nitro-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)	3.15	8.06	-7.62	1	6	0	78	295.726	2	↓ MOL2 SDF SMILES Flexibase

56150898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-(2-chloro-4-nitro-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-(2-chloro-4-nitro-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)	3.15	8.07	-7.65	1	6	0	78	295.726	2	↓ MOL2 SDF SMILES Flexibase

48955345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-(3-chloro-2-methoxy-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-(3-chloro-2-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)	3.22	6.81	-7.82	1	4	0	42	280.755	2	↓ MOL2 SDF SMILES Flexibase

48955346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-(3-chloro-2-methoxy-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-(3-chloro-2-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)	3.22	6.82	-7.75	1	4	0	42	280.755	2	↓ MOL2 SDF SMILES Flexibase

48955460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-(3-allyloxyphenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-(3-allyloxyphenyl)-5-a…

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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)	3.26	7.52	-9.51	1	4	0	42	272.348	4	↓ MOL2 SDF SMILES Flexibase

48955461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-(3-allyloxyphenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-(3-allyloxyphenyl)-5-a…

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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)	3.26	7.54	-9.56	1	4	0	42	272.348	4	↓ MOL2 SDF SMILES Flexibase

49264618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[2-(difluoromethylsulfanyl)phenyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[2-(difluoromethylsulf…

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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	8.12	-9.79	1	3	0	32	298.358	3	↓ MOL2 SDF SMILES Flexibase

49264621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-[2-(difluoromethylsulfanyl)phenyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-[2-(difluoromethylsulf…

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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	8.14	-9.75	1	3	0	32	298.358	3	↓ MOL2 SDF SMILES Flexibase

49264668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-(2-propoxyphenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-(2-propoxyphenyl)-5-az…

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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	7.87	-9.16	1	4	0	42	274.364	4	↓ MOL2 SDF SMILES Flexibase

49264671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-(2-propoxyphenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-(2-propoxyphenyl)-5-az…

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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	7.89	-9.14	1	4	0	42	274.364	4	↓ MOL2 SDF SMILES Flexibase

49358929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-(4-carbamoyl-2-methyl-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-(4-carbamoyl-2-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)	1.78	4.42	-13.02	3	5	0	75	273.336	2	↓ MOL2 SDF SMILES Flexibase

49358933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-(4-carbamoyl-2-methyl-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-(4-carbamoyl-2-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)	1.78	4.44	-12.99	3	5	0	75	273.336	2	↓ MOL2 SDF SMILES Flexibase

49359232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-(2-methoxy-4-methyl-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-(2-methoxy-4-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)	3.02	6.81	-9.77	1	4	0	42	260.337	2	↓ MOL2 SDF SMILES Flexibase

49359235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-(2-methoxy-4-methyl-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-(2-methoxy-4-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)	3.02	6.82	-9.81	1	4	0	42	260.337	2	↓ MOL2 SDF SMILES Flexibase

49359822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-(5-chloro-2-methylsulfanyl-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-(5-chloro-2-methylsulf…

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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)	3.62	8.37	-9.59	1	3	0	32	296.823	2	↓ MOL2 SDF SMILES Flexibase

49359826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-(5-chloro-2-methylsulfanyl-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-(5-chloro-2-methylsulf…

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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)	3.62	8.38	-9.59	1	3	0	32	296.823	2	↓ MOL2 SDF SMILES Flexibase

49360029

Analogs

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Popular Name: (1S,4R)-N-(3-chloro-2-ethoxy-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-(3-chloro-2-ethoxy-phe…

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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	7.77	-7.71	1	4	0	42	294.782	3	↓ MOL2 SDF SMILES Flexibase

49360033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-(3-chloro-2-ethoxy-phenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-(3-chloro-2-ethoxy-phe…

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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	7.78	-7.72	1	4	0	42	294.782	3	↓ MOL2 SDF SMILES Flexibase

49414691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-(2,3-difluorophenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-(2,3-difluorophenyl)-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)	2.81	6.89	-7.64	1	3	0	32	252.264	1	↓ MOL2 SDF SMILES Flexibase

49414693

Analogs

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Popular Name: (1R,4S)-N-(2,3-difluorophenyl)-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-(2,3-difluorophenyl)-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)	2.81	6.9	-7.74	1	3	0	32	252.264	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 282713
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 = 282713 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=282713&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": "282713"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations