ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

44241993

Analogs

6382226

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazole-2-thiol 5-[(1S,4R)-2-azabicyclo[2.2.1]he…

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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)	2.17	5.63	-44.76	0	3	-1	29	212.323	1	↓ MOL2 SDF SMILES Flexibase

44241996

Analogs

6382226

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazole-2-thiol 5-[(1R,4S)-2-azabicyclo[2.2.1]he…

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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)	2.17	5.63	-44.8	0	3	-1	29	212.323	1	↓ MOL2 SDF SMILES Flexibase

44242450

Analogs

3296791
8157323
11293308

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(1S,4R)-2-azabicyclo[2.2.…

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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)	1.62	6.97	-47.05	0	5	-1	69	270.359	4	↓ MOL2 SDF SMILES Flexibase

44242452

Analogs

3296791
8157323
11293308

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(1R,4S)-2-azabicyclo[2.2.…

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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)	1.62	6.97	-47.06	0	5	-1	69	270.359	4	↓ MOL2 SDF SMILES Flexibase

61701734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-2-methyl-aniline 5-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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	6.16	-3.92	2	2	0	29	202.301	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	6.07	-27.7	3	2	1	30	203.309	1	↓ MOL2 SDF SMILES Flexibase

44826123

Analogs

50566121
50566122
50566123
50566124
44298116

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]-2-propyl-pentanenitrile 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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)	3.29	7.78	-6.58	0	3	0	44	248.37	5	↓ MOL2 SDF SMILES Flexibase

44826124

Analogs

50566121
50566122
50566123
50566124
44298116

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S)-5-azabicyclo[2.2.1]heptane-5-carbonyl]-2-propyl-pentanenitrile 2-[(1R,4S)-5-azabicyclo[2.2.1]he…

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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)	3.29	7.79	-7.13	0	3	0	44	248.37	5	↓ MOL2 SDF SMILES Flexibase

44826125

Analogs

50566121
50566122
50566123
50566124

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]butanenitrile (2S)-2-[(1S,4R)-5-azabicyclo[2.2…

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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)	1.59	5.7	-8.32	0	3	0	44	192.262	2	↓ MOL2 SDF SMILES Flexibase

44826126

Analogs

50566121
50566122
50566123
50566124

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]butanenitrile (2R)-2-[(1S,4R)-5-azabicyclo[2.2…

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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)	1.59	5.7	-7.72	0	3	0	44	192.262	2	↓ MOL2 SDF SMILES Flexibase

44826127

Analogs

50566121
50566122
50566123
50566124
63072164

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]pentanenitrile (2S)-2-[(1S,4R)-5-azabicyclo[2.2…

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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)	2.15	6.48	-8.29	0	3	0	44	206.289	3	↓ MOL2 SDF SMILES Flexibase

44826128

Analogs

50566121
50566122
50566123
50566124
63072164

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]pentanenitrile (2R)-2-[(1S,4R)-5-azabicyclo[2.2…

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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)	2.15	6.48	-7.69	0	3	0	44	206.289	3	↓ MOL2 SDF SMILES Flexibase

44826129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3-methyl-butanenitrile (2S)-2-[(1S,4R)-5-azabicyclo[2.2…

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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)	2.59	6.27	-7.66	0	3	0	44	206.289	2	↓ MOL2 SDF SMILES Flexibase

44826130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3-methyl-butanenitrile (2R)-2-[(1S,4R)-5-azabicyclo[2.2…

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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)	2.59	6.27	-7.02	0	3	0	44	206.289	2	↓ MOL2 SDF SMILES Flexibase

44826131

Analogs

48816852
48816856
58223121
34428948
34428949

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-2-benzyl-3-oxo-propanenitrile (2S)-3-[(1S,4R)-5-azabicyclo[2.2…

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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)	2.52	8.66	-8.83	0	3	0	44	254.333	3	↓ MOL2 SDF SMILES Flexibase

44826132

Analogs

48816852
48816856
58223121
34428948
34428949

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-2-benzyl-3-oxo-propanenitrile (2R)-3-[(1S,4R)-5-azabicyclo[2.2…

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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)	2.52	8.67	-8.23	0	3	0	44	254.333	3	↓ MOL2 SDF SMILES Flexibase

44826133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-2-methyl-3-oxo-propanenitrile (2S)-3-[(1S,4R)-5-azabicyclo[2.2…

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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)	1.09	5.22	-13.62	0	3	0	44	178.235	1	↓ MOL2 SDF SMILES Flexibase

44826134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-2-methyl-3-oxo-propanenitrile (2R)-3-[(1S,4R)-5-azabicyclo[2.2…

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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)	1.09	5.21	-13.35	0	3	0	44	178.235	1	↓ MOL2 SDF SMILES Flexibase

52039365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-cyclopropyl-5-azabicyclo[2.2.1]heptane-5-carboxamidine (1S,4R)-N-cyclopropyl-5-azabicyc…

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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)	1.05	6.96	-24.76	3	3	1	41	180.275	3	↓ MOL2 SDF SMILES Flexibase

52046015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-phenyl-5-azabicyclo[2.2.1]heptane-5-carboxamidine (1S,4R)-N-phenyl-5-azabicyclo[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)	2.38	8.92	-24.55	3	3	1	41	216.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	8.45	-6.93	2	3	0	42	215.3	2	↓ MOL2 SDF SMILES Flexibase

52813237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-5-methyl-pyridin-3-amine 6-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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	6.24	-24.12	3	3	1	43	204.297	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.77	-6.3	2	3	0	42	203.289	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	6	-26.75	3	3	1	43	204.297	1	↓ MOL2 SDF SMILES Flexibase

52814699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-5-(2-chloro-6-methyl-pyrimidin-4-yl)-5-azabicyclo[2.2.1]heptane (1S,4R)-5-(2-chloro-6-methyl-pyr…

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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)	2.57	7.03	-7.41	0	3	0	29	223.707	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	7.47	-36.63	1	3	1	30	224.715	1	↓ MOL2 SDF SMILES Flexibase

52834386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N'-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxamidine (1S,4R)-N'-hydroxy-2-azabicyclo[…

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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)	0.24	3.05	-7.19	3	4	0	62	155.201	1	↓ MOL2 SDF SMILES Flexibase

52834388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N'-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxamidine (1R,4S)-N'-hydroxy-2-azabicyclo[…

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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)	0.24	3.06	-7.24	3	4	0	62	155.201	1	↓ MOL2 SDF SMILES Flexibase

52836917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-5-(6-chloro-2-methyl-pyrimidin-4-yl)-5-azabicyclo[2.2.1]heptane (1S,4R)-5-(6-chloro-2-methyl-pyr…

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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)	2.24	6.98	-5.65	0	3	0	29	223.707	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.42	-33.38	1	3	1	30	224.715	1	↓ MOL2 SDF SMILES Flexibase

52841097

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-5-nitro-aniline 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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)	2.30	6.89	-4.94	2	5	0	75	233.271	2	↓ MOL2 SDF SMILES Flexibase

52857242

Analogs

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Popular Name: [2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-5-chloro-phenyl]methanamine [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)	2.72	6.76	-45.39	3	2	1	31	237.754	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6.3	-1.41	2	2	0	29	236.746	2	↓ MOL2 SDF SMILES Flexibase

52858840

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-5-chloro-benzenecarbothioamide 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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	7.75	-7.33	2	2	0	29	266.797	2	↓ MOL2 SDF SMILES Flexibase

52859694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-5-chloro-benzonitrile 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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)	3.29	9.01	-4.42	0	2	0	27	232.714	1	↓ MOL2 SDF SMILES Flexibase

52860650

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-5-chloro-N'-hydroxy-benzamidine 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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)	1.85	5.29	-5.96	3	4	0	62	265.744	2	↓ MOL2 SDF SMILES Flexibase

52880601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-2-phenyl-propanoic (2R)-2-[[(1S,4R)-5-azabicyclo[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)	2.71	8.6	-63.11	1	5	-1	72	287.339	3	↓ MOL2 SDF SMILES Flexibase

52880603

Analogs

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Popular Name: (2S)-2-[[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]amino]-2-phenyl-propanoic (2S)-2-[[(1S,4R)-5-azabicyclo[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)	2.71	8.6	-62.17	1	5	-1	72	287.339	3	↓ MOL2 SDF SMILES Flexibase

52882919

Analogs

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Popular Name: (2R)-2-amino-1-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-2-phenyl-propan-1-one (2R)-2-amino-1-[(1S,4R)-5-azabic…

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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	5.87	-8.01	2	3	0	46	244.338	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	6.07	-49.11	3	3	1	48	245.346	2	↓ MOL2 SDF SMILES Flexibase

52882920

Analogs

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Popular Name: (2S)-2-amino-1-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-2-phenyl-propan-1-one (2S)-2-amino-1-[(1S,4R)-5-azabic…

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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	5.76	-8.03	2	3	0	46	244.338	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	6.01	-48.29	3	3	1	48	245.346	2	↓ MOL2 SDF SMILES Flexibase

52905301

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-6-chloro-N'-hydroxy-benzamidine 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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)	1.83	4.73	-5.81	3	4	0	62	265.744	2	↓ MOL2 SDF SMILES Flexibase

52906779

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-6-chloro-benzenecarbothioamide 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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)	3.31	7.74	-9.74	2	2	0	29	266.797	2	↓ MOL2 SDF SMILES Flexibase

52918532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]aniline 2-[2-[(1S,4R)-5-azabicyclo[2.2.1…

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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)	2.47	7.21	-34.63	3	2	1	30	217.336	3	↓ MOL2 SDF SMILES Flexibase

52923519

Analogs

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Popular Name: 2-(3-aminophenyl)-1-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]ethanone 2-(3-aminophenyl)-1-[(1S,4R)-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)	1.41	5.92	-10.05	2	3	0	46	230.311	2	↓ MOL2 SDF SMILES Flexibase

52923520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-aminophenyl)-1-[(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]ethanone 2-(3-aminophenyl)-1-[(1R,4S)-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)	1.41	5.95	-10	2	3	0	46	230.311	2	↓ MOL2 SDF SMILES Flexibase

53298842

Analogs

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Popular Name: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-piperazin-1-yl-propan-1-one 3-[(1S,4R)-2-azabicyclo[2.2.1]he…

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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)	0.15	5.31	-96.73	3	4	2	41	239.363	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	4.01	-39.05	2	4	1	37	238.355	3	↓ MOL2 SDF SMILES Flexibase

53298846

Analogs

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Popular Name: 3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-piperazin-1-yl-propan-1-one 3-[(1R,4S)-2-azabicyclo[2.2.1]he…

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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)	0.15	5.31	-96.8	3	4	2	41	239.363	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	4.01	-39.04	2	4	1	37	238.355	3	↓ MOL2 SDF SMILES Flexibase

53342484

Analogs

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Popular Name: N-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-2-methoxy-ethanamine N-[2-[(1S,4R)-5-azabicyclo[2.2.1…

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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)	0.65	3.32	-30.5	2	3	1	26	199.318	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	4.65	-107.03	3	3	2	30	200.326	6	↓ MOL2 SDF SMILES Flexibase

53342486

Analogs

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Popular Name: N-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]cyclohexanamine N-[2-[(1S,4R)-5-azabicyclo[2.2.1…

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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)	2.92	7.91	-112.33	3	2	2	21	224.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.75	-30.7	2	2	1	16	223.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.7	-36.37	2	2	1	20	223.384	4	↓ MOL2 SDF SMILES Flexibase

53342488

Analogs

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Popular Name: N-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]cycloheptanamine N-[2-[(1S,4R)-5-azabicyclo[2.2.1…

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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)	3.43	8.37	-113.98	3	2	2	21	238.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7.17	-30.62	2	2	1	16	237.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	6.16	-37.11	2	2	1	20	237.411	4	↓ MOL2 SDF SMILES Flexibase

11814686

Analogs

11814687

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Popular Name: [(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-[1-[4-(4-fluorophenyl)-5-methyl-pyrimidin-2-yl]-5-(2-thieny [(1S,4R)-5-azabicyclo[2.2.1]hept…

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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	1.57	-17.63	0	6	0	64	459.55	4	↓ MOL2 SDF SMILES Flexibase

11814687

Analogs

11814686

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]-[1-[4-(4-fluorophenyl)-5-methyl-pyrimidin-2-yl]-5-(2-thieny [(1R,4S)-5-azabicyclo[2.2.1]hept…

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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	1.57	-17.74	0	6	0	64	459.55	4	↓ MOL2 SDF SMILES Flexibase

19453934

Analogs

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Popular Name: (1R,4S,5R)-6-[(2-isopropylpyrimidin-5-yl)methyl]-5-[(3-methoxyphenoxy)methyl]-6-azabicyclo[2.2.1]hep (1R,4S,5R)-6-[(2-isopropylpyrimi…

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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)	3.37	9.5	-45.78	1	5	1	49	368.501	7	↓ MOL2 SDF SMILES Flexibase

11839161

Analogs

11839163
12244034
12244035

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Popular Name: (3S)-3-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxo-ethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl (3S)-3-[2-[(1S,4R)-5-azabicyclo[…

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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	3.54	-15.94	0	5	0	58	408.42	5	↓ MOL2 SDF SMILES Flexibase

11839163

Analogs

12244034
12244035
11839161

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Popular Name: (3R)-3-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxo-ethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl (3R)-3-[2-[(1S,4R)-5-azabicyclo[…

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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	3.51	-16.32	0	5	0	58	408.42	5	↓ MOL2 SDF SMILES Flexibase

11839646

Analogs

11839647
14991837
14991839

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Popular Name: 3-[(1S,4R)-5-azabicyclo[2.2.1]heptane-5-carbonyl]-6-methyl-2-phenethyl-1-(4-pyridylmethyl)pyridin-4- 3-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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)	3.01	0.99	-29.12	0	5	0	55	427.548	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	1.11	-74.75	1	5	1	56	428.556	6	↓ MOL2 SDF SMILES Flexibase

11839647

Analogs

14991837
14991839
11839646

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R,4S)-5-azabicyclo[2.2.1]heptane-5-carbonyl]-6-methyl-2-phenethyl-1-(4-pyridylmethyl)pyridin-4- 3-[(1R,4S)-5-azabicyclo[2.2.1]he…

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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)	3.01	0.87	-28.6	0	5	0	55	427.548	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	0.99	-74.47	1	5	1	56	428.556	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5369
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 = 5369 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5369&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": "5369"        

    });
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