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ZINC Item

Suppliers, Protomers, & Similar Substances

36864465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine N-[(3,5-dimethyl-1H-pyrazol-4-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)	2.15	5.15	-40.74	3	3	1	45	208.329	3	↓ MOL2 SDF SMILES Flexibase

36864572

Analogs

42351585
53113744
53113746

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-cyclohexanamine N-[(3,5-dimethyl-1H-pyrazol-4-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	5.76	-41.29	3	3	1	45	222.356	3	↓ MOL2 SDF SMILES Flexibase

36864574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]cyclohexanol 4-[(3,5-dimethyl-1H-pyrazol-4-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)	0.54	1.95	-41.15	4	4	1	66	224.328	3	↓ MOL2 SDF SMILES Flexibase

36864591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-cyclohexanamine (1R,2S)-N-[(3,5-dimethyl-1H-pyra…

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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)	2.40	5.63	-40.48	3	3	1	45	222.356	3	↓ MOL2 SDF SMILES Flexibase

36864592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-cyclohexanamine (1S,2S)-N-[(3,5-dimethyl-1H-pyra…

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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)	2.40	5.81	-39.83	3	3	1	45	222.356	3	↓ MOL2 SDF SMILES Flexibase

36864593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-cyclohexanamine (1R,2R)-N-[(3,5-dimethyl-1H-pyra…

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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)	2.40	5.81	-39.86	3	3	1	45	222.356	3	↓ MOL2 SDF SMILES Flexibase

36864594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-cyclohexanamine (1S,2R)-N-[(3,5-dimethyl-1H-pyra…

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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)	2.40	5.63	-40.34	3	3	1	45	222.356	3	↓ MOL2 SDF SMILES Flexibase

36864614

Analogs

42858396
42858399
42858402
42858405

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,3S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dimethyl-cyclohexanamine (1R,2S,3S)-N-[(3,5-dimethyl-1H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	6.09	-41.07	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

36864615

Analogs

42858396
42858399
42858402
42858405
53116400

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,3S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dimethyl-cyclohexanamine (1S,2S,3S)-N-[(3,5-dimethyl-1H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	6.06	-40.31	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

36864616

Analogs

42858396
42858399
42858402
42858405
53116400

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,3R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dimethyl-cyclohexanamine (1R,2S,3R)-N-[(3,5-dimethyl-1H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	6.49	-39.33	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

36864617

Analogs

53116400
53116403
53116406
53116408

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,3R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dimethyl-cyclohexanamine (1S,2S,3R)-N-[(3,5-dimethyl-1H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	6.29	-40.43	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

37092471

Analogs

20075167
27895145
13331528

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexanamine N-[(1-methylpyrazol-4-yl)methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	6.37	-48.06	2	3	1	34	262.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.17	-6.59	1	3	0	30	261.291	4	↓ MOL2 SDF SMILES Flexibase

37092646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexanamine N-[(3,5-dimethyl-1H-pyrazol-4-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)	2.48	6.28	-45.57	3	3	1	45	276.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.21	-6.51	2	3	0	41	275.318	4	↓ MOL2 SDF SMILES Flexibase

37099559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclohexanamine (1R,2S)-2-(trifluoromethyl)-N-[(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	7.67	-40.07	2	3	1	34	290.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.79	-7	1	3	0	30	289.345	4	↓ MOL2 SDF SMILES Flexibase

37099560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclohexanamine (1S,2S)-2-(trifluoromethyl)-N-[(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	7.45	-40.74	2	3	1	34	290.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.81	-6.74	1	3	0	30	289.345	4	↓ MOL2 SDF SMILES Flexibase

37099561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclohexanamine (1R,2R)-2-(trifluoromethyl)-N-[(…

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Activity (Go SEA)

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	7.45	-41.71	2	3	1	34	290.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.17	-7.07	1	3	0	30	289.345	4	↓ MOL2 SDF SMILES Flexibase

37099562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclohexanamine (1S,2R)-2-(trifluoromethyl)-N-[(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	7.67	-39.3	2	3	1	34	290.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.15	-6.83	1	3	0	30	289.345	4	↓ MOL2 SDF SMILES Flexibase

37099571

Analogs

20075167

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1-methylpyrazol-4-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)	2.57	6.76	-39.16	2	3	1	34	262.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.88	-5.8	1	3	0	30	261.291	4	↓ MOL2 SDF SMILES Flexibase

37099572

Analogs

20075167

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexanamine (1S,2S)-N-[(1-methylpyrazol-4-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)	2.57	6.53	-41.6	2	3	1	34	262.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.9	-7.57	1	3	0	30	261.291	4	↓ MOL2 SDF SMILES Flexibase

37099573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexanamine (1R,2R)-N-[(1-methylpyrazol-4-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)	2.57	6.53	-40.48	2	3	1	34	262.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.26	-5.91	1	3	0	30	261.291	4	↓ MOL2 SDF SMILES Flexibase

37099574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexanamine (1S,2R)-N-[(1-methylpyrazol-4-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)	2.57	6.76	-39.92	2	3	1	34	262.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.24	-7.5	1	3	0	30	261.291	4	↓ MOL2 SDF SMILES Flexibase

37099983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(3,5-dimethyl-1H-pyra…

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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)	2.95	6.46	-39.19	3	3	1	45	276.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	5.58	-5.43	2	3	0	41	275.318	4	↓ MOL2 SDF SMILES Flexibase

37099984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexanamine (1S,2S)-N-[(3,5-dimethyl-1H-pyra…

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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)	2.95	6.24	-41.45	3	3	1	45	276.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	5.6	-7.01	2	3	0	41	275.318	4	↓ MOL2 SDF SMILES Flexibase

37099985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexanamine (1R,2R)-N-[(3,5-dimethyl-1H-pyra…

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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)	2.95	6.24	-40.53	3	3	1	45	276.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	4.96	-5.49	2	3	0	41	275.318	4	↓ MOL2 SDF SMILES Flexibase

37099986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexanamine (1S,2R)-N-[(3,5-dimethyl-1H-pyra…

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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)	2.95	6.46	-39.82	3	3	1	45	276.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	5.94	-6.94	2	3	0	41	275.318	4	↓ MOL2 SDF SMILES Flexibase

54826277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(1-methylpyrazol-4-yl)methylamino]cyclohexanecarbonitrile (1S,2R)-2-[(1-methylpyrazol-4-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	5.46	-53.1	2	4	1	58	219.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	4.37	-13.32	1	4	0	54	218.304	3	↓ MOL2 SDF SMILES Flexibase

54826278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(1-methylpyrazol-4-yl)methylamino]cyclohexanecarbonitrile (1S,2S)-2-[(1-methylpyrazol-4-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	5.68	-48.17	2	4	1	58	219.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	4.65	-11.35	1	4	0	54	218.304	3	↓ MOL2 SDF SMILES Flexibase

54826279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(1-methylpyrazol-4-yl)methylamino]cyclohexanecarbonitrile (1R,2R)-2-[(1-methylpyrazol-4-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	5.68	-46.61	2	4	1	58	219.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	4.48	-7.86	1	4	0	54	218.304	3	↓ MOL2 SDF SMILES Flexibase

54826280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(1-methylpyrazol-4-yl)methylamino]cyclohexanecarbonitrile (1R,2S)-2-[(1-methylpyrazol-4-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	5.46	-51.13	2	4	1	58	219.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	4.35	-10.73	1	4	0	54	218.304	3	↓ MOL2 SDF SMILES Flexibase

58305241

Analogs

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Popular Name: 4-[(5-methoxy-1,3-dimethyl-pyrazol-4-yl)methylamino]cyclohexanol 4-[(5-methoxy-1,3-dimethyl-pyraz…

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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)	0.56	1.55	-38.15	3	5	1	64	254.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	0.36	-6.64	2	5	0	59	253.346	4	↓ MOL2 SDF SMILES Flexibase

69675174

Analogs

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Popular Name: (1S,2R,4R)-2,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]cyclohexanamine (1S,2R,4R)-2,4-dimethyl-N-[(1-me…

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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	6.93	-39	2	3	1	34	222.356	3	↓ MOL2 SDF SMILES Flexibase

69675178

Analogs

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Popular Name: (1S,2R,4S)-2,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]cyclohexanamine (1S,2R,4S)-2,4-dimethyl-N-[(1-me…

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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	6.53	-40.99	2	3	1	34	222.356	3	↓ MOL2 SDF SMILES Flexibase

69675182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]cyclohexanamine (1R,2R,4R)-2,4-dimethyl-N-[(1-me…

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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	6.73	-40.54	2	3	1	34	222.356	3	↓ MOL2 SDF SMILES Flexibase

69675187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]cyclohexanamine (1R,2R,4S)-2,4-dimethyl-N-[(1-me…

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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	6.5	-40.75	2	3	1	34	222.356	3	↓ MOL2 SDF SMILES Flexibase

65523265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-(dimethylamino)-1,3-dimethyl-pyrazol-4-yl]methylamino]-N-methyl-cyclohexanecarboxamide 4-[[5-(dimethylamino)-1,3-dimeth…

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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)	0.73	5.39	-40.46	3	6	1	67	308.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	4.25	-10.94	2	6	0	62	307.442	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.73	5.54	-92.54	4	6	2	68	309.458	5	↓ MOL2 SDF SMILES Flexibase

65588860

Analogs

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Popular Name: 4-[[5-(dimethylamino)-3-isopropyl-1-methyl-pyrazol-4-yl]methylamino]cyclohexanol 4-[[5-(dimethylamino)-3-isopropy…

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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)	1.66	5.48	-38.47	3	5	1	58	295.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.25	-5.73	2	5	0	53	294.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	5.64	-92.08	4	5	2	59	296.459	5	↓ MOL2 SDF SMILES Flexibase

69847653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methoxy-N-[(1-methylpyrazol-4-yl)methyl]cyclohexanamine (1R,3S)-3-methoxy-N-[(1-methylpy…

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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)	1.01	4.45	-43.96	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.25	-6.76	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

69847655

Analogs

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Popular Name: (1S,3S)-3-methoxy-N-[(1-methylpyrazol-4-yl)methyl]cyclohexanamine (1S,3S)-3-methoxy-N-[(1-methylpy…

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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)	1.01	4.6	-40.82	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.4	-6.42	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

69847657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-methoxy-N-[(1-methylpyrazol-4-yl)methyl]cyclohexanamine (1R,3R)-3-methoxy-N-[(1-methylpy…

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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)	1.01	4.6	-40.53	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.4	-6.17	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

69847660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methoxy-N-[(1-methylpyrazol-4-yl)methyl]cyclohexanamine (1S,3R)-3-methoxy-N-[(1-methylpy…

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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)	1.01	4.45	-43.75	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.27	-7.05	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

70110527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dimethyl-cyclohexanamine (1R,2S,4S)-N-[(3,5-dimethyl-1H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	6.63	-39.23	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

70110528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dimethyl-cyclohexanamine (1S,2S,4S)-N-[(3,5-dimethyl-1H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	6.42	-40.5	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

70110529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dimethyl-cyclohexanamine (1R,2S,4R)-N-[(3,5-dimethyl-1H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	6.22	-41.12	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

70110530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dimethyl-cyclohexanamine (1S,2S,4R)-N-[(3,5-dimethyl-1H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	6.2	-40.62	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

70110587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-2,4-dimethyl-cyclohexanamine (1S,2R,4R)-N-[(3-isopropyl-1-met…

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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	8.68	-39.47	2	3	1	34	264.437	4	↓ MOL2 SDF SMILES Flexibase

70110588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-2,4-dimethyl-cyclohexanamine (1S,2R,4S)-N-[(3-isopropyl-1-met…

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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	8.35	-41.85	2	3	1	34	264.437	4	↓ MOL2 SDF SMILES Flexibase

70110589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-2,4-dimethyl-cyclohexanamine (1R,2R,4R)-N-[(3-isopropyl-1-met…

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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	8.56	-41.24	2	3	1	34	264.437	4	↓ MOL2 SDF SMILES Flexibase

70110590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-2,4-dimethyl-cyclohexanamine (1R,2R,4S)-N-[(3-isopropyl-1-met…

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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	8.32	-41.4	2	3	1	34	264.437	4	↓ MOL2 SDF SMILES Flexibase

70111311

Analogs

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Popular Name: (1R,2S,4S)-2,4-dimethyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclohexanamine (1R,2S,4S)-2,4-dimethyl-N-[(1R)-…

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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)	3.03	8.44	-35.19	2	3	1	34	264.437	3	↓ MOL2 SDF SMILES Flexibase

70111312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2,4-dimethyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclohexanamine (1R,2S,4S)-2,4-dimethyl-N-[(1S)-…

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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)	3.03	8.3	-34.25	2	3	1	34	264.437	3	↓ MOL2 SDF SMILES Flexibase

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Structural Results Found: (before additional filtering)

SQL Query Was

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