ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

1378780

Analogs

4967544
4967548

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-1-(3,4-dimethylphenyl)-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]azetidine-2-carboxam (2S)-N-cyclohexyl-1-(3,4-dimethy…

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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)	5.57	12.51	-9.83	1	5	0	59	432.564	6	↓ MOL2 SDF SMILES Flexibase

1378782

Analogs

4967544
4967548

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-1-(3,4-dimethylphenyl)-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]azetidine-2-carboxam (2R)-N-cyclohexyl-1-(3,4-dimethy…

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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)	5.57	12.37	-10.83	1	5	0	59	432.564	6	↓ MOL2 SDF SMILES Flexibase

1378784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-1-(4-ethylphenyl)-4-keto-2-[(E)-styryl]azetidine-2-carboxamide (2S)-N-cyclohexyl-1-(4-ethylphen…

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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)	5.83	1.28	-7.33	1	4	0	49	402.538	6	↓ MOL2 SDF SMILES Flexibase

1378786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-1-(4-ethylphenyl)-4-keto-2-[(E)-styryl]azetidine-2-carboxamide (2R)-N-cyclohexyl-1-(4-ethylphen…

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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)	5.83	1.05	-8.15	1	4	0	49	402.538	6	↓ MOL2 SDF SMILES Flexibase

1378788

Analogs

12638873

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-1-(4-ethylphenyl)-4-keto-2-[2-(2-methoxyphenyl)vinyl]azetidine-2-carboxamide (2S)-N-cyclohexyl-1-(4-ethylphen…

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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)	5.66	11.71	-9.31	1	5	0	59	432.564	7	↓ MOL2 SDF SMILES Flexibase

1378790

Analogs

12638873

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-1-(4-ethylphenyl)-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]azetidine-2-carboxamide (2R)-N-cyclohexyl-1-(4-ethylphen…

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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)	5.66	12.64	-10.56	1	5	0	59	432.564	7	↓ MOL2 SDF SMILES Flexibase

1378792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-4-keto-1-p-cumenyl-2-[(E)-styryl]azetidine-2-carboxamide (2S)-N-cyclohexyl-4-keto-1-p-cum…

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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)	6.42	1.26	-8.08	1	4	0	49	416.565	6	↓ MOL2 SDF SMILES Flexibase

1378794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-4-keto-1-p-cumenyl-2-[(E)-styryl]azetidine-2-carboxamide (2R)-N-cyclohexyl-4-keto-1-p-cum…

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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)	6.42	1.37	-8.05	1	4	0	49	416.565	6	↓ MOL2 SDF SMILES Flexibase

1378796

Analogs

12638873

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]-1-p-cumenyl-azetidine-2-carboxamide (2S)-N-cyclohexyl-4-keto-2-[(E)-…

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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)	6.26	13.25	-9.42	1	5	0	59	446.591	7	↓ MOL2 SDF SMILES Flexibase

1378798

Analogs

12638873

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]-1-p-cumenyl-azetidine-2-carboxamide (2R)-N-cyclohexyl-4-keto-2-[(E)-…

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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)	6.26	13.14	-10.41	1	5	0	59	446.591	7	↓ MOL2 SDF SMILES Flexibase

1378800

Analogs

12638897

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]azetidine-2-carboxa (2R)-N-cyclohexyl-1-(3,4-dimetho…

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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)	4.39	10.38	-12.7	1	7	0	77	464.562	8	↓ MOL2 SDF SMILES Flexibase

1378808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-chlorophenyl)-N-cyclohexyl-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]azetidine-2-carboxamide (2R)-1-(4-chlorophenyl)-N-cycloh…

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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)	5.42	11.73	-9.73	1	5	0	59	438.955	6	↓ MOL2 SDF SMILES Flexibase

1378810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-chlorophenyl)-N-cyclohexyl-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]azetidine-2-carboxamide (2S)-1-(4-chlorophenyl)-N-cycloh…

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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)	5.42	11.85	-8.88	1	5	0	59	438.955	6	↓ MOL2 SDF SMILES Flexibase

1380419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-1-(4-fluorophenyl)-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]azetidine-2-carboxamide (2R)-N-cyclohexyl-1-(4-fluorophe…

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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)	4.91	1.24	-10.02	1	5	0	58	422.5	6	↓ MOL2 SDF SMILES Flexibase

1380420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-1-(4-fluorophenyl)-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]azetidine-2-carboxamide (2S)-N-cyclohexyl-1-(4-fluorophe…

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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)	4.91	1.59	-9.23	1	5	0	58	422.5	6	↓ MOL2 SDF SMILES Flexibase

1380426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]-1-phenyl-azetidine-2-carboxamide (2R)-N-cyclohexyl-4-keto-2-[(E)-…

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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)	4.74	0.5	-10.89	1	5	0	58	404.51	6	↓ MOL2 SDF SMILES Flexibase

1380428

Analogs

4967544
4967548

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]-1-phenyl-azetidine-2-carboxamide (2S)-N-cyclohexyl-4-keto-2-[(E)-…

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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)	4.74	0.85	-10.01	1	5	0	58	404.51	6	↓ MOL2 SDF SMILES Flexibase

1380434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]-1-(p-tolyl)azetidine-2-carboxamide (2S)-N-cyclohexyl-4-keto-2-[(E)-…

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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)	5.19	1.18	-9.91	1	5	0	58	418.537	6	↓ MOL2 SDF SMILES Flexibase

1380436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]-1-(p-tolyl)azetidine-2-carboxamide (2R)-N-cyclohexyl-4-keto-2-[(E)-…

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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)	5.19	0.82	-10.81	1	5	0	58	418.537	6	↓ MOL2 SDF SMILES Flexibase

1380442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-4-keto-1-(4-methoxyphenyl)-2-[(E)-2-(2-methoxyphenyl)vinyl]azetidine-2-carboxamide (2S)-N-cyclohexyl-4-keto-1-(4-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)	4.80	10.62	-10.44	1	6	0	68	434.536	7	↓ MOL2 SDF SMILES Flexibase

1380444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-4-keto-1-(4-methoxyphenyl)-2-[(E)-2-(2-methoxyphenyl)vinyl]azetidine-2-carboxamide (2R)-N-cyclohexyl-4-keto-1-(4-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)	4.80	10.48	-11.24	1	6	0	68	434.536	7	↓ MOL2 SDF SMILES Flexibase

1380446

Analogs

4895091

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-4-keto-1-p-phenetyl-2-[(E)-styryl]azetidine-2-carboxamide (2S)-N-cyclohexyl-4-keto-1-p-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)	5.35	0.74	-8.47	1	5	0	58	418.537	7	↓ MOL2 SDF SMILES Flexibase

1380450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]-1-p-phenetyl-azetidine-2-carboxamide (2S)-N-cyclohexyl-4-keto-2-[(E)-…

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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)	5.18	11.56	-10.21	1	6	0	68	448.563	8	↓ MOL2 SDF SMILES Flexibase

1380452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-4-keto-2-[(E)-2-(2-methoxyphenyl)vinyl]-1-p-phenetyl-azetidine-2-carboxamide (2R)-N-cyclohexyl-4-keto-2-[(E)-…

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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)	5.18	11.42	-11.1	1	6	0	68	448.563	8	↓ MOL2 SDF SMILES Flexibase

4889945

Analogs

4889948

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-1-(m-tolyl)-4-oxo-2-styryl-azetidine-2-carboxamide N-cyclohexyl-1-(m-tolyl)-4-oxo-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)	5.34	0.72	-8.9	1	4	0	49	388.511	5	↓ MOL2 SDF SMILES Flexibase

4889948

Analogs

4889945

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-1-(m-tolyl)-4-oxo-2-styryl-azetidine-2-carboxamide N-cyclohexyl-1-(m-tolyl)-4-oxo-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)	5.34	0.77	-8.75	1	4	0	49	388.511	5	↓ MOL2 SDF SMILES Flexibase

4889951

Analogs

4889954

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-1-(3-fluorophenyl)-4-oxo-2-styryl-azetidine-2-carboxamide N-cyclohexyl-1-(3-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)	5.05	1.07	-9.42	1	4	0	49	392.474	5	↓ MOL2 SDF SMILES Flexibase

4889954

Analogs

4889951

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-1-(3-fluorophenyl)-4-oxo-2-styryl-azetidine-2-carboxamide N-cyclohexyl-1-(3-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)	5.05	1.13	-9.62	1	4	0	49	392.474	5	↓ MOL2 SDF SMILES Flexibase

4889957

Analogs

4889959

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-1-(3-fluoro-4-methyl-phenyl)-4-oxo-2-styryl-azetidine-2-carboxamide N-cyclohexyl-1-(3-fluoro-4-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)	5.45	1.41	-9.41	1	4	0	49	406.501	5	↓ MOL2 SDF SMILES Flexibase

4889959

Analogs

4889957

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-1-(3-fluoro-4-methyl-phenyl)-4-oxo-2-styryl-azetidine-2-carboxamide N-cyclohexyl-1-(3-fluoro-4-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)	5.45	1.36	-9.43	1	4	0	49	406.501	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225285
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 = 225285 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=225285&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', {
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