ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35253063

Analogs

21017086
21017090
21017094
21017098

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5R)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-2-isopropyl-5-methyl-cyclohexanamine (1R,2R,5R)-N-[(1R)-1-(2,5-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)	5.74	11.08	-25.76	2	1	0	17	294.528	4	↓ MOL2 SDF SMILES Flexibase

35253065

Analogs

21017086
21017090
21017094
21017098

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5R)-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-2-isopropyl-5-methyl-cyclohexanamine (1R,2R,5R)-N-[(1S)-1-(2,5-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)	5.74	11.3	-30.99	2	1	1	17	294.528	4	↓ MOL2 SDF SMILES Flexibase

35253067

Analogs

21017086
21017090
21017094
21017098

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,5R)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-2-isopropyl-5-methyl-cyclohexanamine (1S,2R,5R)-N-[(1R)-1-(2,5-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)	5.74	10.8	-35.47	2	1	1	17	294.528	4	↓ MOL2 SDF SMILES Flexibase

35253069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,5R)-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-2-isopropyl-5-methyl-cyclohexanamine (1S,2R,5R)-N-[(1S)-1-(2,5-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)	5.74	10.85	-35.37	2	1	1	17	294.528	4	↓ MOL2 SDF SMILES Flexibase

35253085

Analogs

37788368
37788369

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-4-propyl-cyclohexanamine N-[(1S)-1-(2,5-dimethyl-3-thieny…

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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)	5.01	10.85	-36.88	2	1	1	17	280.501	5	↓ MOL2 SDF SMILES Flexibase

35253087

Analogs

37788368
37788369

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-4-propyl-cyclohexanamine N-[(1R)-1-(2,5-dimethyl-3-thieny…

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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)	5.01	11.02	-35.37	2	1	1	17	280.501	5	↓ MOL2 SDF SMILES Flexibase

35253092

Analogs

37788368
37788369

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]cyclohexanamine 4-tert-butyl-N-[(1R)-1-(2,5-dime…

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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)	5.09	11.02	-35.82	2	1	1	17	294.528	4	↓ MOL2 SDF SMILES Flexibase

35253094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]cyclohexanamine 4-tert-butyl-N-[(1S)-1-(2,5-dime…

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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)	5.09	11.09	-35.95	2	1	1	17	294.528	4	↓ MOL2 SDF SMILES Flexibase

35253096

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.45	10.09	-36.78	2	1	1	17	266.474	4	↓ MOL2 SDF SMILES Flexibase

35253097

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.45	10.05	-36.62	2	1	1	17	266.474	4	↓ MOL2 SDF SMILES Flexibase

35253103

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.43	11.31	-37.33	2	1	1	17	308.555	5	↓ MOL2 SDF SMILES Flexibase

35253104

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.43	11.27	-37.22	2	1	1	17	308.555	5	↓ MOL2 SDF SMILES Flexibase

35253106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-3,3,5-trimethyl-cyclohexanamine (1R,5R)-N-[(1R)-1-(2,5-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)	4.65	10.28	-37.17	2	1	1	17	280.501	3	↓ MOL2 SDF SMILES Flexibase

35253108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-3,3,5-trimethyl-cyclohexanamine (1R,5R)-N-[(1S)-1-(2,5-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)	4.65	10.33	-37.27	2	1	1	17	280.501	3	↓ MOL2 SDF SMILES Flexibase

35253109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-3,3,5-trimethyl-cyclohexanamine (1S,5R)-N-[(1R)-1-(2,5-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)	4.65	10.24	-37.04	2	1	1	17	280.501	3	↓ MOL2 SDF SMILES Flexibase

35253111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-3,3,5-trimethyl-cyclohexanamine (1S,5R)-N-[(1S)-1-(2,5-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)	4.65	10.27	-37.24	2	1	1	17	280.501	3	↓ MOL2 SDF SMILES Flexibase

36866122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-2-methyl-cyclohexanamine (1R,2S)-N-[(1R)-1-(2,5-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)	4.23	9.27	-35.09	2	1	1	17	252.447	3	↓ MOL2 SDF SMILES Flexibase

36866123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-2-methyl-cyclohexanamine (1S,2S)-N-[(1R)-1-(2,5-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)	4.23	9.26	-34.64	2	1	1	17	252.447	3	↓ MOL2 SDF SMILES Flexibase

37092460

Analogs

20545074

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1R)-1-(2,5-dimethyl-3-thieny…

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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)	4.31	9.94	-40.9	2	1	1	17	306.417	4	↓ MOL2 SDF SMILES Flexibase

37092461

Analogs

20545074

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1S)-1-(2,5-dimethyl-3-thieny…

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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)	4.31	10.01	-40.94	2	1	1	17	306.417	4	↓ MOL2 SDF SMILES Flexibase

37099543

Analogs

21017090
20545074

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1R)-1-(2,5-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)	4.78	10.12	-33.23	2	1	1	17	306.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	9.52	-3.11	1	1	0	12	305.409	4	↓ MOL2 SDF SMILES Flexibase

37099544

Analogs

21017090
20545074

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1S)-1-(2,5-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)	4.78	9.97	-33.79	2	1	1	17	306.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	9.32	-3.34	1	1	0	12	305.409	4	↓ MOL2 SDF SMILES Flexibase

37099545

Analogs

21017090
20545074

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1S,2S)-N-[(1R)-1-(2,5-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)	4.78	9.81	-35.31	2	1	1	17	306.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	9.51	-4.43	1	1	0	12	305.409	4	↓ MOL2 SDF SMILES Flexibase

37099546

Analogs

21017090
20545074

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1S,2S)-N-[(1S)-1-(2,5-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)	4.78	9.93	-35.03	2	1	1	17	306.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	9.46	-3.52	1	1	0	12	305.409	4	↓ MOL2 SDF SMILES Flexibase

54826850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(1R)-1-(2,5-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)	3.64	8.79	-45.98	2	2	1	40	263.43	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.05	-9.73	1	2	0	36	262.422	3	↓ MOL2 SDF SMILES Flexibase

54826852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(1S)-1-(2,5-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)	3.64	8.83	-45.92	2	2	1	40	263.43	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	7.83	-6.97	1	2	0	36	262.422	3	↓ MOL2 SDF SMILES Flexibase

54826854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(1R)-1-(2,5-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)	3.64	8.81	-40.99	2	2	1	40	263.43	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.34	-7.41	1	2	0	36	262.422	3	↓ MOL2 SDF SMILES Flexibase

54826855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(1S)-1-(2,5-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)	3.64	9.06	-41.44	2	2	1	40	263.43	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.24	-6.93	1	2	0	36	262.422	3	↓ MOL2 SDF SMILES Flexibase

61360628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-N-[(1S)-1-(3-thienyl)ethyl]cyclohexanamine (2S,6R)-2,6-dimethyl-N-[(1S)-1-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	8.28	-33.38	2	1	1	17	238.42	3	↓ MOL2 SDF SMILES Flexibase

61360629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-N-[(1S)-1-(3-thienyl)ethyl]cyclohexanamine (2S,6S)-2,6-dimethyl-N-[(1S)-1-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	8.3	-33.91	2	1	1	17	238.42	3	↓ MOL2 SDF SMILES Flexibase

61360630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-N-[(1S)-1-(3-thienyl)ethyl]cyclohexanamine (2R,6R)-2,6-dimethyl-N-[(1S)-1-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	8.15	-33.68	2	1	1	17	238.42	3	↓ MOL2 SDF SMILES Flexibase

61361653

Analogs

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Popular Name: (1R,2S)-2-methoxy-N-[(1S)-1-(3-thienyl)ethyl]cyclohexanamine (1R,2S)-2-methoxy-N-[(1S)-1-(3-t…

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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)	3.02	6.39	-34.2	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.35	-2.35	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

61361654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methoxy-N-[(1R)-1-(3-thienyl)ethyl]cyclohexanamine (1R,2S)-2-methoxy-N-[(1R)-1-(3-t…

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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)	3.02	6.44	-35.49	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.43	-3.08	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

61361655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methoxy-N-[(1S)-1-(3-thienyl)ethyl]cyclohexanamine (1S,2S)-2-methoxy-N-[(1S)-1-(3-t…

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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)	3.02	6.31	-33.6	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.24	-2.28	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

61361656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methoxy-N-[(1R)-1-(3-thienyl)ethyl]cyclohexanamine (1S,2S)-2-methoxy-N-[(1R)-1-(3-t…

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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)	3.02	6.28	-34.48	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.33	-2.96	1	2	0	21	239.384	4	↓ MOL2 SDF SMILES Flexibase

61361747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-N-[(1S)-1-(3-thienyl)ethyl]cyclohexanamine 4-isopropyl-N-[(1S)-1-(3-thienyl…

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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)	4.82	8.88	-37.14	2	1	1	17	252.447	4	↓ MOL2 SDF SMILES Flexibase

61361748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-N-[(1R)-1-(3-thienyl)ethyl]cyclohexanamine 4-isopropyl-N-[(1R)-1-(3-thienyl…

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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)	4.82	8.87	-37.1	2	1	1	17	252.447	4	↓ MOL2 SDF SMILES Flexibase

61362746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-(3-thienyl)ethyl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(1S)-1-(3-thienyl)et…

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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)	3.20	7.15	-42.17	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.26	-6.7	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

61362747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-(3-thienyl)ethyl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(1R)-1-(3-thienyl)et…

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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)	3.20	7.17	-46.4	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.35	-9.01	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

61362748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(3-thienyl)ethyl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(1S)-1-(3-thienyl)et…

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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)	3.20	7.39	-41.17	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.56	-5.89	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

61362749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-(3-thienyl)ethyl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(1R)-1-(3-thienyl)et…

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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)	3.20	7.37	-41.72	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.65	-7	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

69674882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2,4-dimethyl-N-[(1S)-1-(3-thienyl)ethyl]cyclohexanamine (1S,2R,4R)-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)	3.80	8.64	-33.83	2	1	1	17	238.42	3	↓ MOL2 SDF SMILES Flexibase

69674884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2,4-dimethyl-N-[(1S)-1-(3-thienyl)ethyl]cyclohexanamine (1S,2R,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)	3.80	8.24	-35.99	2	1	1	17	238.42	3	↓ MOL2 SDF SMILES Flexibase

69674889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2,4-dimethyl-N-[(1S)-1-(3-thienyl)ethyl]cyclohexanamine (1R,2R,4R)-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)	3.80	8.42	-35.6	2	1	1	17	238.42	3	↓ MOL2 SDF SMILES Flexibase

69674891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2,4-dimethyl-N-[(1S)-1-(3-thienyl)ethyl]cyclohexanamine (1R,2R,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)	3.80	8.19	-35.7	2	1	1	17	238.42	3	↓ MOL2 SDF SMILES Flexibase

69675335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N-[(5-bromo-3-thienyl)methyl]-2,4-dimethyl-cyclohexanamine (1S,2R,4R)-N-[(5-bromo-3-thienyl…

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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	8.78	-39.26	2	1	1	17	303.289	3	↓ MOL2 SDF SMILES Flexibase

69675337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-N-[(5-bromo-3-thienyl)methyl]-2,4-dimethyl-cyclohexanamine (1S,2R,4S)-N-[(5-bromo-3-thienyl…

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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	8.37	-41.32	2	1	1	17	303.289	3	↓ MOL2 SDF SMILES Flexibase

69675345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-N-[(5-bromo-3-thienyl)methyl]-2,4-dimethyl-cyclohexanamine (1R,2R,4R)-N-[(5-bromo-3-thienyl…

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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	8.57	-40.93	2	1	1	17	303.289	3	↓ MOL2 SDF SMILES Flexibase

69675349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-N-[(5-bromo-3-thienyl)methyl]-2,4-dimethyl-cyclohexanamine (1R,2R,4S)-N-[(5-bromo-3-thienyl…

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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	8.35	-41.09	2	1	1	17	303.289	3	↓ MOL2 SDF SMILES Flexibase

69848083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methoxy-N-[(1S)-1-(3-thienyl)ethyl]cyclohexanamine (1R,3S)-3-methoxy-N-[(1S)-1-(3-t…

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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)	2.78	6.14	-38.21	2	2	1	26	240.392	4	↓ MOL2 SDF SMILES Flexibase

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