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ZINC Item

Suppliers, Protomers, & Similar Substances

44995000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-ethylcyclohexyl)methyl]piperidin-4-amine 1-[(4-ethylcyclohexyl)methyl]pip…

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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)	2.35	5.24	-40.92	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	6.85	-33.72	3	2	1	30	225.4	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	7.17	-106.45	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase

44995010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-ethylcyclohexyl)methyl]-N-propyl-piperidin-4-amine 1-[(4-ethylcyclohexyl)methyl]-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)	4.14	8.61	-35.59	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	9.31	-33.8	2	2	1	16	267.481	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	10.5	-105	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase

44995054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-[(4-ethylcyclohexyl)methyl]-2-methyl-piperidin-4-amine (2S,4S)-1-[(4-ethylcyclohexyl)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)	2.68	5.82	-41.3	3	2	1	31	239.427	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.35	-31.2	3	2	1	30	239.427	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	7.67	-105.99	4	2	2	32	240.435	3	↓ MOL2 SDF SMILES Flexibase

44995056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(4-ethylcyclohexyl)methyl]-2-methyl-piperidin-4-amine (2S,4R)-1-[(4-ethylcyclohexyl)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)	2.68	5.63	-40.55	3	2	1	31	239.427	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.25	-32.06	3	2	1	30	239.427	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	7.57	-111.46	4	2	2	32	240.435	3	↓ MOL2 SDF SMILES Flexibase

44995066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-[(4-ethylcyclohexyl)methyl]-2-methyl-N-propyl-piperidin-4-amine (2R,4R)-1-[(4-ethylcyclohexyl)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)	4.47	9.15	-35.87	2	2	1	20	281.508	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	9.8	-31.8	2	2	1	16	281.508	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	10.99	-103.99	3	2	2	21	282.516	6	↓ MOL2 SDF SMILES Flexibase

44995068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[(4-ethylcyclohexyl)methyl]-2-methyl-N-propyl-piperidin-4-amine (2R,4S)-1-[(4-ethylcyclohexyl)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)	4.47	8.56	-35.83	2	2	1	20	281.508	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	9.24	-33.18	2	2	1	16	281.508	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	10.39	-104.38	3	2	2	21	282.516	6	↓ MOL2 SDF SMILES Flexibase

50906567

Analogs

42447492

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-propyl-1-piperidyl)methyl]cyclohexanamine 4-[(4-propyl-1-piperidyl)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)	2.91	7.94	-91.5	4	2	2	32	240.435	4	↓ MOL2 SDF SMILES Flexibase

11844463

Analogs

11844464

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1-(cyclohexylmethyl)-3-piperidyl]-2-methylsulfanyl-acetamide N-[(3R)-1-(cyclohexylmethyl)-3-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)	2.65	-0.79	-45.43	2	3	1	34	285.477	5	↓ MOL2 SDF SMILES Flexibase

11844464

Analogs

11844463

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1-(cyclohexylmethyl)-3-piperidyl]-2-methylsulfanyl-acetamide N-[(3S)-1-(cyclohexylmethyl)-3-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)	2.65	-0.81	-45.63	2	3	1	34	285.477	5	↓ MOL2 SDF SMILES Flexibase

11998730

Analogs

11998732

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1-(cyclohexylmethyl)-3-piperidyl]-2-dimethylamino-acetamide N-[(3R)-1-(cyclohexylmethyl)-3-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)	2.66	0.19	-89.97	3	4	2	38	283.46	5	↓ MOL2 SDF SMILES Flexibase

11998732

Analogs

11998730

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1-(cyclohexylmethyl)-3-piperidyl]-2-dimethylamino-acetamide N-[(3S)-1-(cyclohexylmethyl)-3-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)	2.66	0.18	-90.65	3	4	2	38	283.46	5	↓ MOL2 SDF SMILES Flexibase

62465992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-butyl-3-[1-(cyclohexylmethyl)-4-piperidyl]urea 1-butyl-3-[1-(cyclohexylmethyl)-…

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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)	3.89	8.07	-41.81	3	4	1	46	296.479	6	↓ MOL2 SDF SMILES Flexibase

62466000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(cyclohexylmethyl)-4-piperidyl]-3-[(1S)-1-methylpropyl]urea 1-[1-(cyclohexylmethyl)-4-piperi…

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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)	3.66	8.3	-41.31	3	4	1	46	296.479	5	↓ MOL2 SDF SMILES Flexibase

53653905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-piperidinemethanamine, 1-(cyclohexylmethyl)-N-ethyl- 3-piperidinemethanamine, 1-(cycl…

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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	9.39	-99.08	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.51	-36.56	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53653908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-piperidinemethanamine, 1-(cyclohexylmethyl)-N-ethyl- 3-piperidinemethanamine, 1-(cycl…

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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	9.4	-99.43	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.46	-36.4	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53658873

Analogs

44513811
44515399
44517407

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinemethanamine, 1-(cyclohexylmethyl)-N-ethyl- 4-piperidinemethanamine, 1-(cycl…

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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	9.42	-96.28	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase

53884224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2R,3R)-2,3-dimethyl-1-piperidyl]methyl]cyclohexanol (1S,2S)-2-[[(2R,3R)-2,3-dimethyl…

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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)	2.96	6.49	-29.26	2	2	1	25	226.384	2	↓ MOL2 SDF SMILES Flexibase

53884226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2R,3S)-2,3-dimethyl-1-piperidyl]methyl]cyclohexanol (1S,2S)-2-[[(2R,3S)-2,3-dimethyl…

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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)	2.96	6.47	-29.8	2	2	1	25	226.384	2	↓ MOL2 SDF SMILES Flexibase

53884227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[(2S,3S)-2,3-dimethyl-1-piperidyl]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[(2S,3S)-2,3-dimet…

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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)	2.97	7.1	-29.88	2	2	1	25	240.411	2	↓ MOL2 SDF SMILES Flexibase

53884230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[(2S,3S)-2,3-dimethyl-1-piperidyl]methyl]-4-methyl-cyclohexanol (1S,2S,4S)-2-[[(2S,3S)-2,3-dimet…

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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)	2.97	6.88	-29.94	2	2	1	25	240.411	2	↓ MOL2 SDF SMILES Flexibase

53884232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[(2S,3S)-2,3-dimethyl-1-piperidyl]methyl]-4-methyl-cyclohexanol (1R,2S,4R)-2-[[(2S,3S)-2,3-dimet…

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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)	2.97	6.64	-29.96	2	2	1	25	240.411	2	↓ MOL2 SDF SMILES Flexibase

53884234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[(2S,3S)-2,3-dimethyl-1-piperidyl]methyl]-4-methyl-cyclohexanol (1R,2S,4S)-2-[[(2S,3S)-2,3-dimet…

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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)	2.97	7.32	-26.55	2	2	1	25	240.411	2	↓ MOL2 SDF SMILES Flexibase

53884236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[(2S,3S)-2,3-dimethyl-1-piperidyl]methyl]-4-ethyl-cyclohexanol (1S,2S,4R)-2-[[(2S,3S)-2,3-dimet…

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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)	3.65	7.76	-29.87	2	2	1	25	254.438	3	↓ MOL2 SDF SMILES Flexibase

53884238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[(2S,3S)-2,3-dimethyl-1-piperidyl]methyl]-4-ethyl-cyclohexanol (1S,2S,4S)-2-[[(2S,3S)-2,3-dimet…

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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)	3.65	7.93	-26.16	2	2	1	25	254.438	3	↓ MOL2 SDF SMILES Flexibase

53884240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[(2S,3S)-2,3-dimethyl-1-piperidyl]methyl]-4-ethyl-cyclohexanol (1R,2S,4R)-2-[[(2S,3S)-2,3-dimet…

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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)	3.65	8.21	-26.72	2	2	1	25	254.438	3	↓ MOL2 SDF SMILES Flexibase

53884242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[(2S,3S)-2,3-dimethyl-1-piperidyl]methyl]-4-ethyl-cyclohexanol (1R,2S,4S)-2-[[(2S,3S)-2,3-dimet…

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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)	3.65	7.41	-32.28	2	2	1	25	254.438	3	↓ MOL2 SDF SMILES Flexibase

53884245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-tert-butyl-2-[[(2R,3R)-2,3-dimethyl-1-piperidyl]methyl]cyclohexanol (1S,2S,4R)-4-tert-butyl-2-[[(2R,…

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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)	4.29	8.19	-31.07	2	2	1	25	282.492	3	↓ MOL2 SDF SMILES Flexibase

53884247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-tert-butyl-2-[[(2R,3S)-2,3-dimethyl-1-piperidyl]methyl]cyclohexanol (1S,2S,4R)-4-tert-butyl-2-[[(2R,…

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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)	4.29	8.47	-30.91	2	2	1	25	282.492	3	↓ MOL2 SDF SMILES Flexibase

53884285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(4-tert-butyl-1-piperidyl)methyl]cyclohexanol (1S,2S)-2-[(4-tert-butyl-1-piper…

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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)	3.96	7.55	-33.42	2	2	1	25	254.438	3	↓ MOL2 SDF SMILES Flexibase

53884287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4-tert-butyl-1-piperidyl)methyl]cyclohexanol (1S,2R)-2-[(4-tert-butyl-1-piper…

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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)	3.96	7.42	-32.66	2	2	1	25	254.438	3	↓ MOL2 SDF SMILES Flexibase

53884289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(4-tert-butyl-1-piperidyl)methyl]cyclohexanol (1R,2S)-2-[(4-tert-butyl-1-piper…

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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)	3.96	7.43	-32.68	2	2	1	25	254.438	3	↓ MOL2 SDF SMILES Flexibase

53884291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(4-tert-butyl-1-piperidyl)methyl]cyclohexanol (1R,2R)-2-[(4-tert-butyl-1-piper…

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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)	3.96	7.55	-33.39	2	2	1	25	254.438	3	↓ MOL2 SDF SMILES Flexibase

53884293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[(4-tert-butyl-1-piperidyl)methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[(4-tert-butyl-1-pi…

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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)	3.96	8.16	-33.77	2	2	1	25	268.465	3	↓ MOL2 SDF SMILES Flexibase

53884295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[(4-tert-butyl-1-piperidyl)methyl]-4-methyl-cyclohexanol (1S,2S,4S)-2-[(4-tert-butyl-1-pi…

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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)	3.96	7.93	-33.79	2	2	1	25	268.465	3	↓ MOL2 SDF SMILES Flexibase

53884297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[(4-tert-butyl-1-piperidyl)methyl]-4-methyl-cyclohexanol (1R,2S,4R)-2-[(4-tert-butyl-1-pi…

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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)	3.96	8.62	-30.03	2	2	1	25	268.465	3	↓ MOL2 SDF SMILES Flexibase

53884300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[(4-tert-butyl-1-piperidyl)methyl]-4-methyl-cyclohexanol (1R,2S,4S)-2-[(4-tert-butyl-1-pi…

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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)	3.96	8.39	-30.01	2	2	1	25	268.465	3	↓ MOL2 SDF SMILES Flexibase

53884377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2S)-2-[(4-propyl-1-piperidyl…

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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)	3.87	7.56	-32.69	2	2	1	25	240.411	4	↓ MOL2 SDF SMILES Flexibase

53884379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2R)-2-[(4-propyl-1-piperidyl…

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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)	3.87	7.44	-31.89	2	2	1	25	240.411	4	↓ MOL2 SDF SMILES Flexibase

53884381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1R,2S)-2-[(4-propyl-1-piperidyl…

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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)	3.87	7.42	-31.9	2	2	1	25	240.411	4	↓ MOL2 SDF SMILES Flexibase

53884384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1R,2R)-2-[(4-propyl-1-piperidyl…

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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)	3.87	7.57	-32.63	2	2	1	25	240.411	4	↓ MOL2 SDF SMILES Flexibase

53884386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-methyl-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2S,4R)-4-methyl-2-[(4-propyl…

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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)	3.88	8.17	-33.34	2	2	1	25	254.438	4	↓ MOL2 SDF SMILES Flexibase

53884388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-methyl-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2R,4R)-4-methyl-2-[(4-propyl…

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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)	3.88	7.82	-32.45	2	2	1	25	254.438	4	↓ MOL2 SDF SMILES Flexibase

53884389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-methyl-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2S,4S)-4-methyl-2-[(4-propyl…

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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)	3.88	7.93	-32.99	2	2	1	25	254.438	4	↓ MOL2 SDF SMILES Flexibase

53884392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-methyl-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2R,4S)-4-methyl-2-[(4-propyl…

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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)	3.88	8.63	-29.43	2	2	1	25	254.438	4	↓ MOL2 SDF SMILES Flexibase

53884394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-ethyl-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2S,4R)-4-ethyl-2-[(4-propyl-…

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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)	4.57	8.83	-33.17	2	2	1	25	268.465	5	↓ MOL2 SDF SMILES Flexibase

53884395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-ethyl-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2R,4R)-4-ethyl-2-[(4-propyl-…

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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)	4.57	9.01	-29.73	2	2	1	25	268.465	5	↓ MOL2 SDF SMILES Flexibase

53884397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-ethyl-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2S,4S)-4-ethyl-2-[(4-propyl-…

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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)	4.57	9	-29.02	2	2	1	25	268.465	5	↓ MOL2 SDF SMILES Flexibase

53884400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-ethyl-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2R,4S)-4-ethyl-2-[(4-propyl-…

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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)	4.57	8.69	-32.78	2	2	1	25	268.465	5	↓ MOL2 SDF SMILES Flexibase

53884402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-propyl-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2S,4R)-4-propyl-2-[(4-propyl…

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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)	5.12	9.58	-33.25	2	2	1	25	282.492	6	↓ MOL2 SDF SMILES Flexibase

53884404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-propyl-2-[(4-propyl-1-piperidyl)methyl]cyclohexanol (1S,2R,4R)-4-propyl-2-[(4-propyl…

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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)	5.12	9.77	-29.72	2	2	1	25	282.492	6	↓ MOL2 SDF SMILES Flexibase

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