ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36874737

Analogs

22565970

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-methyl-2-(1,2,4-triazol-1-yl)cyclohexanamine (1S,2R,4R)-4-methyl-2-(1,2,4-tri…

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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)	-0.27	4.8	-42.83	3	4	1	58	181.263	1	↓ MOL2 SDF SMILES Flexibase

36874738

Analogs

22565970

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-methyl-2-(1,2,4-triazol-1-yl)cyclohexanamine (1S,2R,4S)-4-methyl-2-(1,2,4-tri…

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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)	-0.27	5.7	-48.57	3	4	1	58	181.263	1	↓ MOL2 SDF SMILES Flexibase

36874739

Analogs

22565970

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-methyl-2-(1,2,4-triazol-1-yl)cyclohexanamine (1R,2R,4R)-4-methyl-2-(1,2,4-tri…

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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)	-0.27	4.93	-41.29	3	4	1	58	181.263	1	↓ MOL2 SDF SMILES Flexibase

36874740

Analogs

22565970

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-methyl-2-(1,2,4-triazol-1-yl)cyclohexanamine (1R,2R,4S)-4-methyl-2-(1,2,4-tri…

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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)	-0.27	4.69	-41.18	3	4	1	58	181.263	1	↓ MOL2 SDF SMILES Flexibase

36875153

Analogs

43990410
43990413
43990417
43990422
43990763

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-(1,1-dimethylpropyl)-2-(1,2,4-triazol-1-yl)cyclohexanamine (1S,2R,4R)-4-(1,1-dimethylpropyl…

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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)	1.39	6.42	-47.91	3	4	1	58	237.371	3	↓ MOL2 SDF SMILES Flexibase

36875154

Analogs

22565970

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-(1,1-dimethylpropyl)-2-(1,2,4-triazol-1-yl)cyclohexanamine (1S,2R,4S)-4-(1,1-dimethylpropyl…

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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)	1.39	7.58	-49	3	4	1	58	237.371	3	↓ MOL2 SDF SMILES Flexibase

36875155

Analogs

22565970

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-(1,1-dimethylpropyl)-2-(1,2,4-triazol-1-yl)cyclohexanamine (1R,2R,4R)-4-(1,1-dimethylpropyl…

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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)	1.39	6.81	-42.55	3	4	1	58	237.371	3	↓ MOL2 SDF SMILES Flexibase

36875156

Analogs

22565970

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-(1,1-dimethylpropyl)-2-(1,2,4-triazol-1-yl)cyclohexanamine (1R,2R,4S)-4-(1,1-dimethylpropyl…

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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)	1.39	6.68	-59.1	3	4	1	58	237.371	3	↓ MOL2 SDF SMILES Flexibase

36875267

Analogs

22565970

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexanamine (1S,2R,4R)-4-ethyl-2-(1,2,4-tria…

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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)	0.42	5.19	-46.91	3	4	1	58	195.29	2	↓ MOL2 SDF SMILES Flexibase

36875268

Analogs

22565970

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexanamine (1S,2R,4S)-4-ethyl-2-(1,2,4-tria…

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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)	0.42	6.35	-48.58	3	4	1	58	195.29	2	↓ MOL2 SDF SMILES Flexibase

36875269

Analogs

22565970

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexanamine (1R,2R,4R)-4-ethyl-2-(1,2,4-tria…

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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)	0.42	5.58	-41.64	3	4	1	58	195.29	2	↓ MOL2 SDF SMILES Flexibase

36875270

Analogs

22565970

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexanamine (1R,2R,4S)-4-ethyl-2-(1,2,4-tria…

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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)	0.42	5.43	-58.33	3	4	1	58	195.29	2	↓ MOL2 SDF SMILES Flexibase

69848492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,3R)-3-methoxycyclohexyl]-1,2,4-triazol-3-amine 1-[(1S,3R)-3-methoxycyclohexyl]-…

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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)	0.40	5.41	-8.77	2	5	0	66	196.254	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	5.93	-34.79	3	5	1	67	197.262	2	↓ MOL2 SDF SMILES Flexibase

69848494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,3S)-3-methoxycyclohexyl]-1,2,4-triazol-3-amine 1-[(1S,3S)-3-methoxycyclohexyl]-…

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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)	0.40	5.43	-9.26	2	5	0	66	196.254	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	5.95	-37.01	3	5	1	67	197.262	2	↓ MOL2 SDF SMILES Flexibase

69848496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,3R)-3-methoxycyclohexyl]-1,2,4-triazol-3-amine 1-[(1R,3R)-3-methoxycyclohexyl]-…

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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)	0.40	5.41	-7.49	2	5	0	66	196.254	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	5.94	-34.46	3	5	1	67	197.262	2	↓ MOL2 SDF SMILES Flexibase

69848499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,3S)-3-methoxycyclohexyl]-1,2,4-triazol-3-amine 1-[(1R,3S)-3-methoxycyclohexyl]-…

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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)	0.40	5.41	-8.77	2	5	0	66	196.254	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	5.93	-34.79	3	5	1	67	197.262	2	↓ MOL2 SDF SMILES Flexibase

69850076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(1S,3R)-3-methoxycyclohexyl]-1,2,4-triazol-3-yl]methanamine [1-[(1S,3R)-3-methoxycyclohexyl]…

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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)	-0.11	2.96	-42.34	3	5	1	68	211.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	2.56	-8.23	2	5	0	66	210.281	3	↓ MOL2 SDF SMILES Flexibase

69850077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(1S,3S)-3-methoxycyclohexyl]-1,2,4-triazol-3-yl]methanamine [1-[(1S,3S)-3-methoxycyclohexyl]…

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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)	-0.11	2.98	-42.26	3	5	1	68	211.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	2.58	-8.75	2	5	0	66	210.281	3	↓ MOL2 SDF SMILES Flexibase

69850078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(1R,3R)-3-methoxycyclohexyl]-1,2,4-triazol-3-yl]methanamine [1-[(1R,3R)-3-methoxycyclohexyl]…

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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)	-0.11	2.96	-41.67	3	5	1	68	211.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	2.56	-7.18	2	5	0	66	210.281	3	↓ MOL2 SDF SMILES Flexibase

69850079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(1R,3S)-3-methoxycyclohexyl]-1,2,4-triazol-3-yl]methanamine [1-[(1R,3S)-3-methoxycyclohexyl]…

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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)	-0.11	2.97	-41.51	3	5	1	68	211.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	2.57	-8.34	2	5	0	66	210.281	3	↓ MOL2 SDF SMILES Flexibase

69850080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,3R)-3-methoxycyclohexyl]-1,2,4-triazole-3-carbothioamide 1-[(1S,3R)-3-methoxycyclohexyl]-…

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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)	0.50	4.37	-15.03	2	5	0	66	240.332	3	↓ MOL2 SDF SMILES Flexibase

69850081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,3S)-3-methoxycyclohexyl]-1,2,4-triazole-3-carbothioamide 1-[(1S,3S)-3-methoxycyclohexyl]-…

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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)	0.50	4.35	-17.06	2	5	0	66	240.332	3	↓ MOL2 SDF SMILES Flexibase

69850082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,3R)-3-methoxycyclohexyl]-1,2,4-triazole-3-carbothioamide 1-[(1R,3R)-3-methoxycyclohexyl]-…

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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)	0.50	4.36	-14.34	2	5	0	66	240.332	3	↓ MOL2 SDF SMILES Flexibase

69850083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,3S)-3-methoxycyclohexyl]-1,2,4-triazole-3-carbothioamide 1-[(1R,3S)-3-methoxycyclohexyl]-…

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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)	0.50	4.37	-15.06	2	5	0	66	240.332	3	↓ MOL2 SDF SMILES Flexibase

69850236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,3R)-3-methoxycyclohexyl]-1,2,4-triazole 1-[(1S,3R)-3-methoxycyclohexyl]-…

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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)	0.60	5.81	-7.39	0	4	0	40	181.239	2	↓ MOL2 SDF SMILES Flexibase

69850238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,3S)-3-methoxycyclohexyl]-1,2,4-triazole 1-[(1S,3S)-3-methoxycyclohexyl]-…

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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)	0.60	5.85	-8.01	0	4	0	40	181.239	2	↓ MOL2 SDF SMILES Flexibase

69850239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,3R)-3-methoxycyclohexyl]-1,2,4-triazole 1-[(1R,3R)-3-methoxycyclohexyl]-…

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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)	0.60	5.83	-6.34	0	4	0	40	181.239	2	↓ MOL2 SDF SMILES Flexibase

69850241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,3S)-3-methoxycyclohexyl]-1,2,4-triazole 1-[(1R,3S)-3-methoxycyclohexyl]-…

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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)	0.60	5.82	-7.42	0	4	0	40	181.239	2	↓ MOL2 SDF SMILES Flexibase

70339502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,3R)-3-methoxycyclohexyl]-1,2,4-triazole-3-carbonitrile 1-[(1S,3R)-3-methoxycyclohexyl]-…

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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)	0.46	5.26	-9.1	0	5	0	64	206.249	2	↓ MOL2 SDF SMILES Flexibase

70339504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,3S)-3-methoxycyclohexyl]-1,2,4-triazole-3-carbonitrile 1-[(1S,3S)-3-methoxycyclohexyl]-…

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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)	0.46	5.28	-10.9	0	5	0	64	206.249	2	↓ MOL2 SDF SMILES Flexibase

70339507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,3R)-3-methoxycyclohexyl]-1,2,4-triazole-3-carbonitrile 1-[(1R,3R)-3-methoxycyclohexyl]-…

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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)	0.46	5.26	-8.74	0	5	0	64	206.249	2	↓ MOL2 SDF SMILES Flexibase

70339510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,3S)-3-methoxycyclohexyl]-1,2,4-triazole-3-carbonitrile 1-[(1R,3S)-3-methoxycyclohexyl]-…

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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)	0.46	5.26	-9.11	0	5	0	64	206.249	2	↓ MOL2 SDF SMILES Flexibase

41633353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-4-tert-butyl-2-(3,5-dimethyl-1,2,4-triazol-1-yl)cyclohexyl]methanamine [(1R,2R,4R)-4-tert-butyl-2-(3,5-…

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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)	1.54	6.76	-45.07	3	4	1	58	265.425	3	↓ MOL2 SDF SMILES Flexibase

41633356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,4R)-4-tert-butyl-2-(3,5-dimethyl-1,2,4-triazol-1-yl)cyclohexyl]methanamine [(1R,2S,4R)-4-tert-butyl-2-(3,5-…

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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)	1.54	6.97	-56.64	3	4	1	58	265.425	3	↓ MOL2 SDF SMILES Flexibase

41633358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-4-tert-butyl-2-(3,5-dimethyl-1,2,4-triazol-1-yl)cyclohexyl]methanamine [(1R,2R,4S)-4-tert-butyl-2-(3,5-…

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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)	1.54	7.38	-51.17	3	4	1	58	265.425	3	↓ MOL2 SDF SMILES Flexibase

41633360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,4S)-4-tert-butyl-2-(3,5-dimethyl-1,2,4-triazol-1-yl)cyclohexyl]methanamine [(1R,2S,4S)-4-tert-butyl-2-(3,5-…

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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)	1.54	7.01	-49.31	3	4	1	58	265.425	3	↓ MOL2 SDF SMILES Flexibase

41633362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-4-(1,1-dimethylpropyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)cyclohexyl]methanamine [(1R,2R,4R)-4-(1,1-dimethylpropy…

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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)	1.88	7.25	-45.38	3	4	1	58	279.452	4	↓ MOL2 SDF SMILES Flexibase

41633364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-4-(1,1-dimethylpropyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)cyclohexyl]methanamine [(1R,2R,4S)-4-(1,1-dimethylpropy…

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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)	1.88	7.87	-51.21	3	4	1	58	279.452	4	↓ MOL2 SDF SMILES Flexibase

41633366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-4-(1,1-dimethylpropyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)cyclohexyl]methanamine [(1S,2R,4R)-4-(1,1-dimethylpropy…

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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)	1.88	7.5	-49.32	3	4	1	58	279.452	4	↓ MOL2 SDF SMILES Flexibase

41633367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-4-(1,1-dimethylpropyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)cyclohexyl]methanamine [(1S,2R,4S)-4-(1,1-dimethylpropy…

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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)	1.88	7.46	-56.66	3	4	1	58	279.452	4	↓ MOL2 SDF SMILES Flexibase

41633369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-ethyl-cyclohexyl]methanamine [(1R,2R,4R)-2-(3,5-dimethyl-1,2,…

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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)	0.90	6.02	-44.54	3	4	1	58	237.371	3	↓ MOL2 SDF SMILES Flexibase

41633371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-ethyl-cyclohexyl]methanamine [(1R,2R,4S)-2-(3,5-dimethyl-1,2,…

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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)	0.90	6.65	-51.02	3	4	1	58	237.371	3	↓ MOL2 SDF SMILES Flexibase

41633373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-ethyl-cyclohexyl]methanamine [(1S,2R,4R)-2-(3,5-dimethyl-1,2,…

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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)	0.90	6.29	-49.17	3	4	1	58	237.371	3	↓ MOL2 SDF SMILES Flexibase

41633375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-ethyl-cyclohexyl]methanamine [(1S,2R,4S)-2-(3,5-dimethyl-1,2,…

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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)	0.90	6.21	-55.66	3	4	1	58	237.371	3	↓ MOL2 SDF SMILES Flexibase

41633377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propyl-cyclohexyl]methanamine [(1R,2R,4R)-2-(3,5-dimethyl-1,2,…

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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)	1.46	6.77	-44.75	3	4	1	58	251.398	4	↓ MOL2 SDF SMILES Flexibase

41633379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propyl-cyclohexyl]methanamine [(1R,2R,4S)-2-(3,5-dimethyl-1,2,…

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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)	1.46	7.4	-50.9	3	4	1	58	251.398	4	↓ MOL2 SDF SMILES Flexibase

41633381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propyl-cyclohexyl]methanamine [(1S,2R,4R)-2-(3,5-dimethyl-1,2,…

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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)	1.46	7.04	-49.32	3	4	1	58	251.398	4	↓ MOL2 SDF SMILES Flexibase

41633383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propyl-cyclohexyl]methanamine [(1S,2R,4S)-2-(3,5-dimethyl-1,2,…

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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)	1.46	6.96	-55.7	3	4	1	58	251.398	4	↓ MOL2 SDF SMILES Flexibase

41633437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propyl-cyclohexanamine (1S,2R,4R)-2-(3,5-dimethyl-1,2,4…

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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)	1.15	6.7	-38.76	3	4	1	58	237.371	3	↓ MOL2 SDF SMILES Flexibase

41633439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-propyl-cyclohexanamine (1S,2R,4S)-2-(3,5-dimethyl-1,2,4…

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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)	1.15	6.72	-48.72	3	4	1	58	237.371	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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