ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

14008178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-(oxo-phenyl-BLAHyl)acetamide N-cyclohexyl-2-(oxo-phenyl-BLAHy…

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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)	2.92	10.04	-12.52	1	7	0	82	409.515	4	↓ MOL2 SDF SMILES Flexibase

14008180

Analogs

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Popular Name: N-cyclohexyl-2-(oxo-phenyl-BLAHyl)acetamide N-cyclohexyl-2-(oxo-phenyl-BLAHy…

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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)	2.92	10.04	-12.26	1	7	0	82	409.515	4	↓ MOL2 SDF SMILES Flexibase

14008182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(oxo-phenyl-BLAHyl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide 2-(oxo-phenyl-BLAHyl)-N-[(1R,5S)…

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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)	3.58	12.41	-12.03	1	7	0	82	451.596	4	↓ MOL2 SDF SMILES Flexibase

14008184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(oxo-phenyl-BLAHyl)-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-(oxo-phenyl-BLAHyl)-N-[(1R,5R)…

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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)	3.58	11.55	-12.67	1	7	0	82	451.596	4	↓ MOL2 SDF SMILES Flexibase

14008186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(oxo-phenyl-BLAHyl)-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetamide 2-(oxo-phenyl-BLAHyl)-N-[(1S,5S)…

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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)	3.58	11.55	-12.6	1	7	0	82	451.596	4	↓ MOL2 SDF SMILES Flexibase

14008187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(oxo-phenyl-BLAHyl)-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-(oxo-phenyl-BLAHyl)-N-[(1S,5R)…

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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)	3.58	12.47	-12.66	1	7	0	82	451.596	4	↓ MOL2 SDF SMILES Flexibase

14008193

Analogs

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Popular Name: N-[(1S,2R)-2-methylcyclohexyl]-2-(oxo-phenyl-BLAHyl)acetamide N-[(1S,2R)-2-methylcyclohexyl]-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)	3.17	11.3	-11.78	1	7	0	82	423.542	4	↓ MOL2 SDF SMILES Flexibase

14008195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-2-methylcyclohexyl]-2-(oxo-phenyl-BLAHyl)acetamide N-[(1S,2S)-2-methylcyclohexyl]-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)	3.17	10.91	-12.73	1	7	0	82	423.542	4	↓ MOL2 SDF SMILES Flexibase

14008197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-2-methylcyclohexyl]-2-(oxo-phenyl-BLAHyl)acetamide N-[(1R,2R)-2-methylcyclohexyl]-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)	3.17	10.92	-12.3	1	7	0	82	423.542	4	↓ MOL2 SDF SMILES Flexibase

14008199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-methylcyclohexyl]-2-(oxo-phenyl-BLAHyl)acetamide N-[(1R,2S)-2-methylcyclohexyl]-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)	3.17	11.31	-12.59	1	7	0	82	423.542	4	↓ MOL2 SDF SMILES Flexibase

14009949

Analogs

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Popular Name: N-cyclohexyl-2-(m-tolyl-oxo-BLAHyl)acetamide N-cyclohexyl-2-(m-tolyl-oxo-BLAH…

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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)	3.56	10.72	-12.23	1	7	0	82	423.542	4	↓ MOL2 SDF SMILES Flexibase

14009952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-(m-tolyl-oxo-BLAHyl)acetamide N-cyclohexyl-2-(m-tolyl-oxo-BLAH…

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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)	3.56	10.72	-13.01	1	7	0	82	423.542	4	↓ MOL2 SDF SMILES Flexibase

14010929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-cyclohexyl-acetamide 2-[(3-chlorophenyl)-oxo-BLAHyl]-…

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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	10.56	-12.03	1	7	0	82	443.96	4	↓ MOL2 SDF SMILES Flexibase

14010932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-cyclohexyl-acetamide 2-[(3-chlorophenyl)-oxo-BLAHyl]-…

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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	10.58	-12.21	1	7	0	82	443.96	4	↓ MOL2 SDF SMILES Flexibase

14010934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide 2-[(3-chlorophenyl)-oxo-BLAHyl]-…

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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	12.92	-11.46	1	7	0	82	486.041	4	↓ MOL2 SDF SMILES Flexibase

14010936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-[(3-chlorophenyl)-oxo-BLAHyl]-…

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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	12.07	-11.4	1	7	0	82	486.041	4	↓ MOL2 SDF SMILES Flexibase

14010939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetamide 2-[(3-chlorophenyl)-oxo-BLAHyl]-…

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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	12.05	-11.52	1	7	0	82	486.041	4	↓ MOL2 SDF SMILES Flexibase

14010942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-[(3-chlorophenyl)-oxo-BLAHyl]-…

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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	12.98	-12.04	1	7	0	82	486.041	4	↓ MOL2 SDF SMILES Flexibase

14011764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-cyclohexyl-acetamide 2-[(4-chlorophenyl)-oxo-BLAHyl]-…

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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)	3.60	10.56	-10.4	1	7	0	82	443.96	4	↓ MOL2 SDF SMILES Flexibase

14011766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-cyclohexyl-acetamide 2-[(4-chlorophenyl)-oxo-BLAHyl]-…

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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)	3.60	10.56	-10.69	1	7	0	82	443.96	4	↓ MOL2 SDF SMILES Flexibase

14012384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[(4-fluorophenyl)-oxo-BLAHyl]acetamide N-cyclohexyl-2-[(4-fluorophenyl)…

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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)	3.09	10.12	-10.63	1	7	0	82	427.505	4	↓ MOL2 SDF SMILES Flexibase

14012386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[(4-fluorophenyl)-oxo-BLAHyl]acetamide N-cyclohexyl-2-[(4-fluorophenyl)…

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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)	3.09	10.11	-10.87	1	7	0	82	427.505	4	↓ MOL2 SDF SMILES Flexibase

14012388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide 2-[(4-fluorophenyl)-oxo-BLAHyl]-…

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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)	3.75	12.47	-10.41	1	7	0	82	469.586	4	↓ MOL2 SDF SMILES Flexibase

14012390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-[(4-fluorophenyl)-oxo-BLAHyl]-…

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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)	3.75	11.62	-11.05	1	7	0	82	469.586	4	↓ MOL2 SDF SMILES Flexibase

14012392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetamide 2-[(4-fluorophenyl)-oxo-BLAHyl]-…

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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)	3.75	11.62	-10.95	1	7	0	82	469.586	4	↓ MOL2 SDF SMILES Flexibase

14012394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-[(4-fluorophenyl)-oxo-BLAHyl]-…

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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)	3.75	12.54	-10.97	1	7	0	82	469.586	4	↓ MOL2 SDF SMILES Flexibase

14013094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[(3,4-dimethylphenyl)-oxo-BLAHyl]acetamide N-cyclohexyl-2-[(3,4-dimethylphe…

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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	11.25	-12.76	1	7	0	82	437.569	4	↓ MOL2 SDF SMILES Flexibase

14013096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[(3,4-dimethylphenyl)-oxo-BLAHyl]acetamide N-cyclohexyl-2-[(3,4-dimethylphe…

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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	11.26	-13.03	1	7	0	82	437.569	4	↓ MOL2 SDF SMILES Flexibase

14013100

Analogs

36669949
36669951

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-[(3,4-dimethylphenyl)-oxo-BLAH…

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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)	4.62	12.74	-12.27	1	7	0	82	479.65	4	↓ MOL2 SDF SMILES Flexibase

14013104

Analogs

36669949
36669951

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-[(3,4-dimethylphenyl)-oxo-BLAH…

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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)	4.62	13.68	-12.19	1	7	0	82	479.65	4	↓ MOL2 SDF SMILES Flexibase

14013952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[(2,4-dimethylphenyl)-oxo-BLAHyl]acetamide N-cyclohexyl-2-[(2,4-dimethylphe…

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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	11.53	-12.07	1	7	0	82	437.569	4	↓ MOL2 SDF SMILES Flexibase

14013955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[(2,4-dimethylphenyl)-oxo-BLAHyl]acetamide N-cyclohexyl-2-[(2,4-dimethylphe…

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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	11.51	-12.13	1	7	0	82	437.569	4	↓ MOL2 SDF SMILES Flexibase

14013960

Analogs

36670067
36670069

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-[(2,4-dimethylphenyl)-oxo-BLAH…

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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)	4.62	13.02	-12.36	1	7	0	82	479.65	4	↓ MOL2 SDF SMILES Flexibase

14013965

Analogs

36670067
36670069

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-[(2,4-dimethylphenyl)-oxo-BLAH…

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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)	4.62	13.96	-11.87	1	7	0	82	479.65	4	↓ MOL2 SDF SMILES Flexibase

14014933

Analogs

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Popular Name: N-cyclohexyl-2-[oxo-(p-tolyl)BLAHyl]acetamide N-cyclohexyl-2-[oxo-(p-tolyl)BLA…

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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)	3.37	10.73	-12.01	1	7	0	82	423.542	4	↓ MOL2 SDF SMILES Flexibase

14014936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[oxo-(p-tolyl)BLAHyl]acetamide N-cyclohexyl-2-[oxo-(p-tolyl)BLA…

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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)	3.37	10.72	-12.3	1	7	0	82	423.542	4	↓ MOL2 SDF SMILES Flexibase

14014941

Analogs

36670209
36670211

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[oxo-(p-tolyl)BLAHyl]-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-[oxo-(p-tolyl)BLAHyl]-N-[(1R,5…

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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	12.23	-12.5	1	7	0	82	465.623	4	↓ MOL2 SDF SMILES Flexibase

14014947

Analogs

36670209
36670211

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[oxo-(p-tolyl)BLAHyl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide 2-[oxo-(p-tolyl)BLAHyl]-N-[(1S,5…

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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	13.15	-12.36	1	7	0	82	465.623	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 229339
filter.purchasability = annotated
page.format = targets
page.num = 1

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 = 229339 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=229339&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "229339"        

    });
</script>

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