ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11537924

Analogs

11537926
11537928
11537930
12816304
12816307

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propa 2-[[5-(4-methoxyphenyl)-4-(2-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)	3.82	-0.75	-19.96	2	8	0	98	431.562	6	↓ MOL2 SDF SMILES Flexibase

11537926

Analogs

11537928
11537930
12816304
12816307
11537924

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propa 2-[[5-(4-methoxyphenyl)-4-(2-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)	3.82	-0.85	-19.72	2	8	0	98	431.562	6	↓ MOL2 SDF SMILES Flexibase

11537928

Analogs

11537930
12816304
12816307
11537924
11537926

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propa 2-[[5-(4-methoxyphenyl)-4-(2-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)	3.82	-0.85	-20.29	2	8	0	98	431.562	6	↓ MOL2 SDF SMILES Flexibase

11537930

Analogs

12816304
12816307
11537924
11537926
11537928

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propa 2-[[5-(4-methoxyphenyl)-4-(2-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)	3.82	-0.76	-19.93	2	8	0	98	431.562	6	↓ MOL2 SDF SMILES Flexibase

20888637

Analogs

6140720

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl 2-[[4-cyclohexyl-5-(3,4-dimethox…

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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)	4.96	13.06	-13.66	0	7	0	69	458.628	10	↓ MOL2 SDF SMILES Flexibase

20895203

Analogs

1222335
1222336

Draw Identity 99% 90% 80% 70%

Popular Name: butyl butyl

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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)	5.35	12.83	-12.17	0	7	0	75	433.574	11	↓ MOL2 SDF SMILES Flexibase

12538199

Analogs

12538200
2616705
5845784
5845796

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl] (2R)-N-carbamoyl-2-[[5-(4-methox…

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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	6.88	-20	3	8	0	112	417.535	6	↓ MOL2 SDF SMILES Flexibase

12538200

Analogs

2616705
5845784
5845796

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl] (2R)-N-carbamoyl-2-[[5-(4-methox…

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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	8.29	-20.04	3	8	0	112	417.535	6	↓ MOL2 SDF SMILES Flexibase

12539309

Analogs

12539311
12539314
21124715
21124720
33794210

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyano-1,2-dimethyl-propyl]-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-tr N-[(1S)-1-cyano-1,2-dimethyl-pro…

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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)	5.14	9.98	-16.78	1	7	0	93	455.628	8	↓ MOL2 SDF SMILES Flexibase

12539311

Analogs

12539314
21124715
21124720
33794210
12539309

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyano-1,2-dimethyl-propyl]-2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-tr N-[(1R)-1-cyano-1,2-dimethyl-pro…

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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)	5.14	11.57	-16.14	1	7	0	93	455.628	8	↓ MOL2 SDF SMILES Flexibase

12539314

Analogs

21124715
21124720
33794210
12539309
12539311

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyano-1,2-dimethyl-propyl]-2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-tr N-[(1S)-1-cyano-1,2-dimethyl-pro…

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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)	5.14	11.55	-17.96	1	7	0	93	455.628	8	↓ MOL2 SDF SMILES Flexibase

24989449

Analogs

6140794

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclohexyl-3-(2-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole 4-cyclohexyl-3-(2-methoxyphenyl)…

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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)	4.41	9.6	-12.36	0	4	0	40	303.431	4	↓ MOL2 SDF SMILES Flexibase

66237886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-[(1R,2S)-2-methylcyclohexyl]-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide 3-[[4-[(1R,2S)-2-methylcyclohexy…

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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)	4.07	8.07	-22.52	2	5	0	74	358.511	6	↓ MOL2 SDF SMILES Flexibase

66237887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-[(1S,2S)-2-methylcyclohexyl]-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide 3-[[4-[(1S,2S)-2-methylcyclohexy…

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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)	4.07	9.37	-18.23	2	5	0	74	358.511	6	↓ MOL2 SDF SMILES Flexibase

66237888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-[(1R,2R)-2-methylcyclohexyl]-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide 3-[[4-[(1R,2R)-2-methylcyclohexy…

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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)	4.07	9.5	-18.17	2	5	0	74	358.511	6	↓ MOL2 SDF SMILES Flexibase

66237889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pentanedinitri (2S)-2-[[4-[(1R,2S)-2-methylcycl…

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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)	4.95	13.39	-20.3	0	5	0	78	393.56	7	↓ MOL2 SDF SMILES Flexibase

66237890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pentanedinitri (2S)-2-[[4-[(1S,2S)-2-methylcycl…

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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)	4.95	14.69	-19.75	0	5	0	78	393.56	7	↓ MOL2 SDF SMILES Flexibase

66237891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pentanedinitri (2S)-2-[[4-[(1R,2R)-2-methylcycl…

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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)	4.95	14.82	-19.71	0	5	0	78	393.56	7	↓ MOL2 SDF SMILES Flexibase

66237892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pentanedinitri (2S)-2-[[4-[(1S,2R)-2-methylcycl…

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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)	4.95	13.25	-20.49	0	5	0	78	393.56	7	↓ MOL2 SDF SMILES Flexibase

62823737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-nitro-aniline 2-(4-cyclohexyl-1,2,4-triazol-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)	2.85	8.96	-9.31	2	7	0	103	287.323	3	↓ MOL2 SDF SMILES Flexibase

62824388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-4-iodo-aniline 2-(4-cyclohexyl-5-methyl-1,2,4-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)	4.06	9.08	-8.25	2	4	0	57	382.249	2	↓ MOL2 SDF SMILES Flexibase

62824403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-4-iodo-aniline 2-(4-cyclohexyl-1,2,4-triazol-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)	3.98	9.34	-7.16	2	4	0	57	368.222	2	↓ MOL2 SDF SMILES Flexibase

62825297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dibromo-6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline 2,4-dibromo-6-(4-cyclohexyl-5-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)	4.53	9.31	-7.32	2	4	0	57	414.145	2	↓ MOL2 SDF SMILES Flexibase

62825312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dibromo-6-(4-cyclohexyl-1,2,4-triazol-3-yl)aniline 2,4-dibromo-6-(4-cyclohexyl-1,2,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	9.56	-6.15	2	4	0	57	400.118	2	↓ MOL2 SDF SMILES Flexibase

62825953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-4,6-dimethyl-aniline 2-(4-cyclohexyl-5-methyl-1,2,4-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)	3.81	9.43	-10.11	2	4	0	57	284.407	2	↓ MOL2 SDF SMILES Flexibase

62825968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-cyclohexyl-1,2,4-triazol-3-yl)-4,6-dimethyl-aniline 2-(4-cyclohexyl-1,2,4-triazol-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)	3.72	9.68	-8.3	2	4	0	57	270.38	2	↓ MOL2 SDF SMILES Flexibase

62826821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline 2-bromo-6-(4-cyclohexyl-5-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)	3.76	8.7	-9.89	2	4	0	57	335.249	2	↓ MOL2 SDF SMILES Flexibase

62826836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-(4-cyclohexyl-1,2,4-triazol-3-yl)aniline 2-bromo-6-(4-cyclohexyl-1,2,4-tr…

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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)	3.68	8.96	-8	2	4	0	57	321.222	2	↓ MOL2 SDF SMILES Flexibase

63010078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-2-fluoro-aniline 4-(4-cyclohexyl-5-methyl-1,2,4-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)	3.14	7.53	-13.13	2	4	0	57	274.343	2	↓ MOL2 SDF SMILES Flexibase

63010093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-cyclohexyl-1,2,4-triazol-3-yl)-2-fluoro-aniline 4-(4-cyclohexyl-1,2,4-triazol-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)	3.06	8.14	-11.37	2	4	0	57	260.316	2	↓ MOL2 SDF SMILES Flexibase

70115445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-5-phenyl-1,2,4-triazole 3-chloro-4-[(1S,2R,4R)-2,4-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)	4.73	10.1	-8.98	0	3	0	31	289.81	2	↓ MOL2 SDF SMILES Flexibase

70115446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-5-phenyl-1,2,4-triazole 3-chloro-4-[(1S,2R,4S)-2,4-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)	4.73	10.63	-8.23	0	3	0	31	289.81	2	↓ MOL2 SDF SMILES Flexibase

70115447

Analogs

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Popular Name: 3-chloro-4-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-5-phenyl-1,2,4-triazole 3-chloro-4-[(1R,2R,4R)-2,4-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)	4.73	11.22	-8.03	0	3	0	31	289.81	2	↓ MOL2 SDF SMILES Flexibase

70115448

Analogs

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Popular Name: 3-chloro-4-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-5-phenyl-1,2,4-triazole 3-chloro-4-[(1R,2R,4S)-2,4-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)	4.73	10.93	-8.21	0	3	0	31	289.81	2	↓ MOL2 SDF SMILES Flexibase

67944376

Analogs

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Popular Name: N-[3-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]acetamide N-[3-[[4-cyclohexyl-5-(4-methoxy…

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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	9.53	-17.06	1	6	0	69	388.537	8	↓ MOL2 SDF SMILES Flexibase

42039172

Analogs

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Popular Name: 2-[4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)phenyl]ethanamine 2-[4-(4-cyclohexyl-5-methyl-1,2,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	8.37	-57.78	3	4	1	58	285.415	4	↓ MOL2 SDF SMILES Flexibase

42039222

Analogs

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Popular Name: 5-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-2-fluoro-aniline 5-(4-cyclohexyl-5-methyl-1,2,4-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)	3.14	7.52	-10.42	2	4	0	57	274.343	2	↓ MOL2 SDF SMILES Flexibase

42039225

Analogs

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Popular Name: 3-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-aniline 3-(4-cyclohexyl-5-methyl-1,2,4-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)	2.74	7.73	-14.38	2	4	0	57	274.343	2	↓ MOL2 SDF SMILES Flexibase

42039228

Analogs

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Popular Name: 2-amino-5-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)phenol 2-amino-5-(4-cyclohexyl-5-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)	2.76	4.7	-13.68	3	5	0	77	272.352	2	↓ MOL2 SDF SMILES Flexibase

42039240

Analogs

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Popular Name: 5-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-2,4-difluoro-aniline 5-(4-cyclohexyl-5-methyl-1,2,4-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)	3.24	7.82	-12.28	2	4	0	57	292.333	2	↓ MOL2 SDF SMILES Flexibase

42039242

Analogs

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Popular Name: 4-chloro-3-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline 4-chloro-3-(4-cyclohexyl-5-methy…

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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)	3.25	8.17	-12.27	2	4	0	57	290.798	2	↓ MOL2 SDF SMILES Flexibase

42039245

Analogs

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Popular Name: [3-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)phenyl]methanamine [3-(4-cyclohexyl-5-methyl-1,2,4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	7.58	-50.76	3	4	1	58	271.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	7.18	-12.62	2	4	0	57	270.38	3	↓ MOL2 SDF SMILES Flexibase

42039248

Analogs

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Popular Name: 5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline 5-bromo-2-(4-cyclohexyl-5-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)	3.79	8.62	-8.61	2	4	0	57	335.249	2	↓ MOL2 SDF SMILES Flexibase

42039268

Analogs

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Popular Name: 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-3-fluoro-aniline 2-(4-cyclohexyl-5-methyl-1,2,4-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)	3.12	7.63	-10.21	2	4	0	57	274.343	2	↓ MOL2 SDF SMILES Flexibase

42039283

Analogs

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Popular Name: [4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)phenyl]methanamine [4-(4-cyclohexyl-5-methyl-1,2,4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	7.59	-58.04	3	4	1	58	271.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.19	-11.59	2	4	0	57	270.38	3	↓ MOL2 SDF SMILES Flexibase

42039291

Analogs

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Popular Name: 2-chloro-5-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline 2-chloro-5-(4-cyclohexyl-5-methy…

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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	8.02	-10.08	2	4	0	57	290.798	2	↓ MOL2 SDF SMILES Flexibase

42039294

Analogs

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Popular Name: 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-aniline 2-(4-cyclohexyl-5-methyl-1,2,4-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)	3.14	8.06	-8.83	2	4	0	57	274.343	2	↓ MOL2 SDF SMILES Flexibase

42039297

Analogs

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Popular Name: 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-4-methyl-aniline 2-(4-cyclohexyl-5-methyl-1,2,4-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)	3.43	8.66	-10.05	2	4	0	57	270.38	2	↓ MOL2 SDF SMILES Flexibase

42039300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-aniline 2-(4-cyclohexyl-5-methyl-1,2,4-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)	3.40	8.77	-10.05	2	4	0	57	270.38	2	↓ MOL2 SDF SMILES Flexibase

42039303

Analogs

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Popular Name: 4-chloro-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline 4-chloro-2-(4-cyclohexyl-5-methy…

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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	8.5	-8.4	2	4	0	57	290.798	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 40965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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