ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12233075

Analogs

12233080

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(oxo-phenyl-BLAHyl)-N-(3-phenylpropyl)acetamide 2-(oxo-phenyl-BLAHyl)-N-(3-pheny…

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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)	3.34	-1.71	-13.91	1	7	0	82	445.548	7	↓ MOL2 SDF SMILES Flexibase

12233080

Analogs

12233075

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(oxo-phenyl-BLAHyl)-N-(3-phenylpropyl)acetamide 2-(oxo-phenyl-BLAHyl)-N-(3-pheny…

Find On: PubMed — Wikipedia — Google

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)	3.34	-1.71	-13.85	1	7	0	82	445.548	7	↓ MOL2 SDF SMILES Flexibase

14008236

Analogs

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Popular Name: N-[(1S)-1-methyl-3-phenyl-propyl]-2-(oxo-phenyl-BLAHyl)acetamide N-[(1S)-1-methyl-3-phenyl-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)	3.67	12.91	-13.59	1	7	0	82	459.575	7	↓ MOL2 SDF SMILES Flexibase

14008238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-3-phenyl-propyl]-2-(oxo-phenyl-BLAHyl)acetamide N-[(1R)-1-methyl-3-phenyl-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)	3.67	12.91	-13.9	1	7	0	82	459.575	7	↓ MOL2 SDF SMILES Flexibase

14008240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-3-phenyl-propyl]-2-(oxo-phenyl-BLAHyl)acetamide N-[(1S)-1-methyl-3-phenyl-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)	3.67	12.92	-14.31	1	7	0	82	459.575	7	↓ MOL2 SDF SMILES Flexibase

14008242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-3-phenyl-propyl]-2-(oxo-phenyl-BLAHyl)acetamide N-[(1R)-1-methyl-3-phenyl-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)	3.67	12.91	-13.54	1	7	0	82	459.575	7	↓ MOL2 SDF SMILES Flexibase

14010093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(m-tolyl-oxo-BLAHyl)-N-(3-phenylpropyl)acetamide 2-(m-tolyl-oxo-BLAHyl)-N-(3-phen…

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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	12.58	-13.83	1	7	0	82	459.575	7	↓ MOL2 SDF SMILES Flexibase

14010097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(m-tolyl-oxo-BLAHyl)-N-(3-phenylpropyl)acetamide 2-(m-tolyl-oxo-BLAHyl)-N-(3-phen…

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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	12.56	-13.89	1	7	0	82	459.575	7	↓ MOL2 SDF SMILES Flexibase

14010100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-3-phenyl-propyl]-2-(m-tolyl-oxo-BLAHyl)acetamide N-[(1S)-1-methyl-3-phenyl-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)	4.31	13.59	-14.12	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

14010103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-3-phenyl-propyl]-2-(m-tolyl-oxo-BLAHyl)acetamide N-[(1R)-1-methyl-3-phenyl-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)	4.31	13.59	-14.26	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

14010106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-3-phenyl-propyl]-2-(m-tolyl-oxo-BLAHyl)acetamide N-[(1S)-1-methyl-3-phenyl-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)	4.31	13.59	-14.18	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

14010109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-3-phenyl-propyl]-2-(m-tolyl-oxo-BLAHyl)acetamide N-[(1R)-1-methyl-3-phenyl-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)	4.31	13.59	-13.61	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

14011048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-(3-phenylpropyl)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)	4.21	12.41	-13.09	1	7	0	82	479.993	7	↓ MOL2 SDF SMILES Flexibase

14011051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-(3-phenylpropyl)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)	4.21	12.41	-13.31	1	7	0	82	479.993	7	↓ MOL2 SDF SMILES Flexibase

14011054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-[(1S)-1-methyl-3-phenyl-propyl]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)	4.54	13.45	-13.26	1	7	0	82	494.02	7	↓ MOL2 SDF SMILES Flexibase

14011057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-[(1R)-1-methyl-3-phenyl-propyl]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)	4.54	13.46	-13.48	1	7	0	82	494.02	7	↓ MOL2 SDF SMILES Flexibase

14011060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-[(1S)-1-methyl-3-phenyl-propyl]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)	4.54	13.43	-13.51	1	7	0	82	494.02	7	↓ MOL2 SDF SMILES Flexibase

14011064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-[(1R)-1-methyl-3-phenyl-propyl]acetamide 2-[(3-chlorophenyl)-oxo-BLAHyl]-…

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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)	4.54	13.43	-13.27	1	7	0	82	494.02	7	↓ MOL2 SDF SMILES Flexibase

14011858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-(3-phenylpropyl)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)	4.02	12.43	-11.93	1	7	0	82	479.993	7	↓ MOL2 SDF SMILES Flexibase

14011860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-(3-phenylpropyl)acetamide 2-[(4-chlorophenyl)-oxo-BLAHyl]-…

Find On: PubMed — Wikipedia — Google

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)	4.02	12.42	-12.01	1	7	0	82	479.993	7	↓ MOL2 SDF SMILES Flexibase

14011862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-[(1S)-1-methyl-3-phenyl-propyl]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)	4.35	13.43	-11.81	1	7	0	82	494.02	7	↓ MOL2 SDF SMILES Flexibase

14011864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-[(1R)-1-methyl-3-phenyl-propyl]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)	4.35	13.43	-12.05	1	7	0	82	494.02	7	↓ MOL2 SDF SMILES Flexibase

14011866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-[(1S)-1-methyl-3-phenyl-propyl]acetamide 2-[(4-chlorophenyl)-oxo-BLAHyl]-…

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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)	4.35	13.44	-12.38	1	7	0	82	494.02	7	↓ MOL2 SDF SMILES Flexibase

14011868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-[(1R)-1-methyl-3-phenyl-propyl]acetamide 2-[(4-chlorophenyl)-oxo-BLAHyl]-…

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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)	4.35	13.43	-11.73	1	7	0	82	494.02	7	↓ MOL2 SDF SMILES Flexibase

14012478

Analogs

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Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-(3-phenylpropyl)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)	3.51	11.98	-12.2	1	7	0	82	463.538	7	↓ MOL2 SDF SMILES Flexibase

14012480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-(3-phenylpropyl)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)	3.51	11.97	-12.27	1	7	0	82	463.538	7	↓ MOL2 SDF SMILES Flexibase

14012482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-[(1S)-1-methyl-3-phenyl-propyl]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)	3.84	12.98	-11.99	1	7	0	82	477.565	7	↓ MOL2 SDF SMILES Flexibase

14012484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-[(1R)-1-methyl-3-phenyl-propyl]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)	3.84	12.98	-12.23	1	7	0	82	477.565	7	↓ MOL2 SDF SMILES Flexibase

14012486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-[(1S)-1-methyl-3-phenyl-propyl]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)	3.84	12.99	-12.65	1	7	0	82	477.565	7	↓ MOL2 SDF SMILES Flexibase

14012488

Analogs

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Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-[(1R)-1-methyl-3-phenyl-propyl]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)	3.84	12.98	-11.95	1	7	0	82	477.565	7	↓ MOL2 SDF SMILES Flexibase

14013207

Analogs

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Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-(3-phenylpropyl)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)	4.38	13.1	-13.82	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

14013209

Analogs

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Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-(3-phenylpropyl)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)	4.38	13.1	-13.87	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

14013211

Analogs

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Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1S)-1-methyl-3-phenyl-propyl]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)	4.71	14.14	-14.1	1	7	0	82	487.629	7	↓ MOL2 SDF SMILES Flexibase

14013213

Analogs

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Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1R)-1-methyl-3-phenyl-propyl]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)	4.71	14.14	-14.36	1	7	0	82	487.629	7	↓ MOL2 SDF SMILES Flexibase

14013216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1S)-1-methyl-3-phenyl-propyl]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)	4.71	14.12	-14.26	1	7	0	82	487.629	7	↓ MOL2 SDF SMILES Flexibase

14013219

Analogs

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Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1R)-1-methyl-3-phenyl-propyl]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)	4.71	14.13	-14.1	1	7	0	82	487.629	7	↓ MOL2 SDF SMILES Flexibase

14014091

Analogs

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Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-(3-phenylpropyl)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)	4.38	13.81	-12.73	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

14014094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-(3-phenylpropyl)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)	4.38	13.37	-13.55	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

14014096

Analogs

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Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1S)-1-methyl-3-phenyl-propyl]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)	4.71	14.43	-13.38	1	7	0	82	487.629	7	↓ MOL2 SDF SMILES Flexibase

14014098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1R)-1-methyl-3-phenyl-propyl]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)	4.71	14.38	-13.55	1	7	0	82	487.629	7	↓ MOL2 SDF SMILES Flexibase

14014100

Analogs

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Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1S)-1-methyl-3-phenyl-propyl]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)	4.71	14.8	-13.11	1	7	0	82	487.629	7	↓ MOL2 SDF SMILES Flexibase

14014103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-[(1R)-1-methyl-3-phenyl-propyl]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)	4.71	14.4	-13.38	1	7	0	82	487.629	7	↓ MOL2 SDF SMILES Flexibase

14015080

Analogs

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Popular Name: 2-[oxo-(p-tolyl)BLAHyl]-N-(3-phenylpropyl)acetamide 2-[oxo-(p-tolyl)BLAHyl]-N-(3-phe…

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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	12.58	-13.58	1	7	0	82	459.575	7	↓ MOL2 SDF SMILES Flexibase

14015083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[oxo-(p-tolyl)BLAHyl]-N-(3-phenylpropyl)acetamide 2-[oxo-(p-tolyl)BLAHyl]-N-(3-phe…

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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	12.58	-13.56	1	7	0	82	459.575	7	↓ MOL2 SDF SMILES Flexibase

14015087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-3-phenyl-propyl]-2-[oxo-(p-tolyl)BLAHyl]acetamide N-[(1S)-1-methyl-3-phenyl-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)	4.12	13.59	-13.32	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

14015089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-3-phenyl-propyl]-2-[oxo-(p-tolyl)BLAHyl]acetamide N-[(1R)-1-methyl-3-phenyl-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)	4.12	13.59	-13.54	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

14015091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-3-phenyl-propyl]-2-[oxo-(p-tolyl)BLAHyl]acetamide N-[(1S)-1-methyl-3-phenyl-propyl…

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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)	4.12	13.6	-13.5	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

14015095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-3-phenyl-propyl]-2-[oxo-(p-tolyl)BLAHyl]acetamide N-[(1R)-1-methyl-3-phenyl-propyl…

Find On: PubMed — Wikipedia — Google

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)	4.12	13.6	-13.33	1	7	0	82	473.602	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 97598 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

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