ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

66621712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	4.87	5.58	-9.16	3	7	0	96	336.436	7	↓ MOL2 SDF SMILES Flexibase

66048512

Analogs

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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)	3.38	5.19	-16.17	3	7	0	96	376.379	9	↓ MOL2 SDF SMILES Flexibase

69989127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-[(1-isopropylpyrazol-3-yl)methyl]-4-methyl-N-propyl-cyclohexanamine (1R,2R,4S)-2-[(1-isopropylpyrazo…

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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)	3.98	9.87	-38.29	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-[(1-isopropylpyrazol-3-yl)methyl]-4-methyl-N-propyl-cyclohexanamine (1S,2R,4S)-2-[(1-isopropylpyrazo…

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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)	3.98	9.69	-40.4	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-[(1-isopropylpyrazol-3-yl)methyl]-4-methyl-N-propyl-cyclohexanamine (1R,2R,4R)-2-[(1-isopropylpyrazo…

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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)	3.98	9.47	-40.51	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[(1-isopropylpyrazol-3-yl)methyl]-4-methyl-N-propyl-cyclohexanamine (1S,2R,4R)-2-[(1-isopropylpyrazo…

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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)	3.98	9.46	-40.69	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-N,4-diethyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1S,2S,4R)-N,4-diethyl-2-[(1-iso…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	9.47	-39.67	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-N,4-diethyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1S,2S,4S)-N,4-diethyl-2-[(1-iso…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	9.05	-37.89	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-N,4-diethyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1R,2S,4R)-N,4-diethyl-2-[(1-iso…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	9.28	-38.25	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-N,4-diethyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1R,2S,4S)-N,4-diethyl-2-[(1-iso…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	9.01	-38.6	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-ethyl-2-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cyclohexanamine (1R,2R,4S)-4-ethyl-2-[(1-isoprop…

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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)	4.67	10.52	-38.57	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69989142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-ethyl-2-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cyclohexanamine (1S,2R,4S)-4-ethyl-2-[(1-isoprop…

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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)	4.67	10.34	-40.49	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69989143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-ethyl-2-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cyclohexanamine (1R,2R,4R)-4-ethyl-2-[(1-isoprop…

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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)	4.67	10.12	-40.56	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69989145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-ethyl-2-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cyclohexanamine (1S,2R,4R)-4-ethyl-2-[(1-isoprop…

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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)	4.67	10.08	-40.96	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69989146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[(1-isopropylpyrazol-3-yl)methyl]-N-methyl-4-propyl-cyclohexanamine (1S,2S,4R)-2-[(1-isopropylpyrazo…

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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)	4.35	9.39	-41.46	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[(1-isopropylpyrazol-3-yl)methyl]-N-methyl-4-propyl-cyclohexanamine (1S,2S,4S)-2-[(1-isopropylpyrazo…

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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)	4.35	8.97	-39.29	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[(1-isopropylpyrazol-3-yl)methyl]-N-methyl-4-propyl-cyclohexanamine (1R,2S,4R)-2-[(1-isopropylpyrazo…

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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)	4.35	9.19	-39.66	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[(1-isopropylpyrazol-3-yl)methyl]-N-methyl-4-propyl-cyclohexanamine (1R,2S,4S)-2-[(1-isopropylpyrazo…

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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)	4.35	8.93	-40.15	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-N-ethyl-2-[(1-isopropylpyrazol-3-yl)methyl]-4-propyl-cyclohexanamine (1S,2S,4R)-N-ethyl-2-[(1-isoprop…

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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)	4.73	10.22	-39.83	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69989154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-N-ethyl-2-[(1-isopropylpyrazol-3-yl)methyl]-4-propyl-cyclohexanamine (1S,2S,4S)-N-ethyl-2-[(1-isoprop…

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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)	4.73	9.82	-37.92	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69989155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-N-ethyl-2-[(1-isopropylpyrazol-3-yl)methyl]-4-propyl-cyclohexanamine (1R,2S,4R)-N-ethyl-2-[(1-isoprop…

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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)	4.73	10.04	-38.29	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69989157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-N-ethyl-2-[(1-isopropylpyrazol-3-yl)methyl]-4-propyl-cyclohexanamine (1R,2S,4S)-N-ethyl-2-[(1-isoprop…

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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)	4.73	9.78	-38.81	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69989159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1S,2S,4R)-4-tert-butyl-2-[(1-is…

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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)	3.52	7.65	-47.91	3	3	1	45	278.464	4	↓ MOL2 SDF SMILES Flexibase

69989161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1S,2R,4R)-4-tert-butyl-2-[(1-is…

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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)	3.52	7.64	-44.74	3	3	1	45	278.464	4	↓ MOL2 SDF SMILES Flexibase

69989162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1S,2S,4S)-4-tert-butyl-2-[(1-is…

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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)	3.52	7.26	-44.62	3	3	1	45	278.464	4	↓ MOL2 SDF SMILES Flexibase

69989164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1S,2R,4S)-4-tert-butyl-2-[(1-is…

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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)	3.52	7.74	-46.67	3	3	1	45	278.464	4	↓ MOL2 SDF SMILES Flexibase

69989165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]-N-methyl-cyclohexanamine (1S,2S,4R)-4-tert-butyl-2-[(1-is…

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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)	4.43	9.41	-41.97	2	3	1	34	292.491	5	↓ MOL2 SDF SMILES Flexibase

69989167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]-N-methyl-cyclohexanamine (1S,2R,4R)-4-tert-butyl-2-[(1-is…

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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)	4.43	9.38	-39.21	2	3	1	34	292.491	5	↓ MOL2 SDF SMILES Flexibase

69989168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]-N-methyl-cyclohexanamine (1S,2S,4S)-4-tert-butyl-2-[(1-is…

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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)	4.43	8.96	-39.23	2	3	1	34	292.491	5	↓ MOL2 SDF SMILES Flexibase

69989169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]-N-methyl-cyclohexanamine (1S,2R,4S)-4-tert-butyl-2-[(1-is…

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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)	4.43	9.46	-41.02	2	3	1	34	292.491	5	↓ MOL2 SDF SMILES Flexibase

69989171

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.61	9.12	-41.47	2	3	1	34	278.464	5	↓ MOL2 SDF SMILES Flexibase

69989173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-isopropyl-2-[(1-isopropylpyrazol-3-yl)methyl]-N-methyl-cyclohexanamine (1S,2S,4S)-4-isopropyl-2-[(1-iso…

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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)	4.61	8.69	-38.96	2	3	1	34	278.464	5	↓ MOL2 SDF SMILES Flexibase

69989174

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.61	8.89	-39.43	2	3	1	34	278.464	5	↓ MOL2 SDF SMILES Flexibase

69989176

Analogs

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

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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)	4.61	8.64	-39.81	2	3	1	34	278.464	5	↓ MOL2 SDF SMILES Flexibase

69989177

Analogs

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Popular Name: (1R,2R,4S)-N-ethyl-4-isopropyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1R,2R,4S)-N-ethyl-4-isopropyl-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)	4.98	10.23	-37.88	2	3	1	34	292.491	6	↓ MOL2 SDF SMILES Flexibase

69989179

Analogs

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Popular Name: (1S,2R,4S)-N-ethyl-4-isopropyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1S,2R,4S)-N-ethyl-4-isopropyl-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)	4.98	10.04	-39.34	2	3	1	34	292.491	6	↓ MOL2 SDF SMILES Flexibase

69989180

Analogs

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Popular Name: (1R,2R,4R)-N-ethyl-4-isopropyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1R,2R,4R)-N-ethyl-4-isopropyl-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)	4.98	9.82	-39.3	2	3	1	34	292.491	6	↓ MOL2 SDF SMILES Flexibase

69989182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N-ethyl-4-isopropyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanamine (1S,2R,4R)-N-ethyl-4-isopropyl-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)	4.98	9.79	-39.99	2	3	1	34	292.491	6	↓ MOL2 SDF SMILES Flexibase

69989344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5R)-2-isopropyl-1-[(1-isopropylpyrazol-3-yl)methyl]-5-methyl-cyclohexanol (1R,2R,5R)-2-isopropyl-1-[(1-iso…

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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)	4.64	7.44	-5.7	1	3	0	38	278.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	7.11	-29.52	2	3	1	39	279.448	4	↓ MOL2 SDF SMILES Flexibase

69989345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5S)-2-isopropyl-1-[(1-isopropylpyrazol-3-yl)methyl]-5-methyl-cyclohexanol (1R,2R,5S)-2-isopropyl-1-[(1-iso…

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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)	4.64	7.72	-4.73	1	3	0	38	278.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	7.54	-29.78	2	3	1	39	279.448	4	↓ MOL2 SDF SMILES Flexibase

69989347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5R)-2-isopropyl-1-[(1-isopropylpyrazol-3-yl)methyl]-5-methyl-cyclohexanol (1R,2S,5R)-2-isopropyl-1-[(1-iso…

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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)	4.64	8.07	-4.13	1	3	0	38	278.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	7.86	-30.07	2	3	1	39	279.448	4	↓ MOL2 SDF SMILES Flexibase

69989348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5S)-2-isopropyl-1-[(1-isopropylpyrazol-3-yl)methyl]-5-methyl-cyclohexanol (1R,2S,5S)-2-isopropyl-1-[(1-iso…

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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)	4.64	8.37	-3.69	1	3	0	38	278.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	8.09	-30.01	2	3	1	39	279.448	4	↓ MOL2 SDF SMILES Flexibase

69989350

Analogs

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Popular Name: 4-(1,1-dimethylpropyl)-1-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanol 4-(1,1-dimethylpropyl)-1-[(1-iso…

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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)	4.32	7.58	-5.47	1	3	0	38	292.467	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.32	7.37	-29.84	2	3	1	39	293.475	5	↓ MOL2 SDF SMILES Flexibase

69989352

Analogs

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Popular Name: 4-tert-butyl-1-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanol 4-tert-butyl-1-[(1-isopropylpyra…

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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	7.33	-4.03	1	3	0	38	278.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	7.27	-29.2	2	3	1	39	279.448	4	↓ MOL2 SDF SMILES Flexibase

69989353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-tert-butyl-1-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanol (1R,2R)-2-tert-butyl-1-[(1-isopr…

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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)	4.46	7.47	-4.71	1	3	0	38	278.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	6.91	-30.37	2	3	1	39	279.448	4	↓ MOL2 SDF SMILES Flexibase

69989355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-tert-butyl-1-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanol (1S,2R)-2-tert-butyl-1-[(1-isopr…

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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)	4.46	7.69	-3.66	1	3	0	38	278.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	7.6	-30.52	2	3	1	39	279.448	4	↓ MOL2 SDF SMILES Flexibase

69989356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-tert-butyl-1-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanol (1R,2S)-2-tert-butyl-1-[(1-isopr…

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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)	4.46	7.81	-4.02	1	3	0	38	278.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	7.42	-30.57	2	3	1	39	279.448	4	↓ MOL2 SDF SMILES Flexibase

69989358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-tert-butyl-1-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanol (1S,2S)-2-tert-butyl-1-[(1-isopr…

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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)	4.46	7.35	-3.91	1	3	0	38	278.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	7.23	-30.04	2	3	1	39	279.448	4	↓ MOL2 SDF SMILES Flexibase

69989538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1-isopropylpyrazol-3-yl)methyl]-4-(trifluoromethyl)cyclohexanol 1-[(1-isopropylpyrazol-3-yl)meth…

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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)	3.21	6.4	-6.93	1	3	0	38	290.329	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	5.99	-34.04	2	3	1	39	291.337	4	↓ MOL2 SDF SMILES Flexibase

69989539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexanol (1S,3S)-1-[(1-isopropylpyrazol-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	6.39	-5.43	1	3	0	38	290.329	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	5.98	-32.78	2	3	1	39	291.337	4	↓ MOL2 SDF SMILES Flexibase

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