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ZINC Item

Suppliers, Protomers, & Similar Substances

43767186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethoxy-N-[(1R)-2-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]propyl]benzamide 3,5-dimethoxy-N-[(1R)-2-methyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	4.5	-14.09	2	9	0	104	460.527	11	↓ MOL2 SDF SMILES Flexibase

43767196

Analogs

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Popular Name: 3,5-dimethoxy-N-[(1S)-2-methyl-1-[(4-ureidophenyl)methylcarbamoyl]propyl]benzamide 3,5-dimethoxy-N-[(1S)-2-methyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	2.01	-17.37	5	9	0	132	428.489	9	↓ MOL2 SDF SMILES Flexibase

43767197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethoxy-N-[(1R)-2-methyl-1-[(4-ureidophenyl)methylcarbamoyl]propyl]benzamide 3,5-dimethoxy-N-[(1R)-2-methyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	2.06	-16.76	5	9	0	132	428.489	9	↓ MOL2 SDF SMILES Flexibase

10968893

Analogs

25397938
25397944
25397949
25397954

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 4-methyl-N-[1-(4-methylsulfonylp…

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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)	2.01	4.18	-17.94	2	6	0	92	374.462	6	↓ MOL2 SDF SMILES Flexibase

10968898

Analogs

25397938
25397944
25397949
25397954

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 4-methyl-N-[1-(4-methylsulfonylp…

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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)	2.01	4.18	-18.21	2	6	0	92	374.462	6	↓ MOL2 SDF SMILES Flexibase

10968911

Analogs

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Popular Name: 2-fluoro-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 2-fluoro-N-[1-(4-methylsulfonylp…

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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)	1.68	3.58	-21.04	2	6	0	92	378.425	6	↓ MOL2 SDF SMILES Flexibase

10968913

Analogs

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Popular Name: 2-fluoro-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 2-fluoro-N-[1-(4-methylsulfonylp…

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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)	1.68	3.58	-21.3	2	6	0	92	378.425	6	↓ MOL2 SDF SMILES Flexibase

10968920

Analogs

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Popular Name: 3,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 3,5-dimethyl-N-[1-(4-methylsulfo…

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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)	2.39	4.84	-17.97	2	6	0	92	388.489	6	↓ MOL2 SDF SMILES Flexibase

10968921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 3,5-dimethyl-N-[1-(4-methylsulfo…

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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)	2.39	4.84	-18.18	2	6	0	92	388.489	6	↓ MOL2 SDF SMILES Flexibase

10968955

Analogs

31692682
31692685

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 3,4-dimethyl-N-[1-(4-methylsulfo…

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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)	2.39	4.73	-18.17	2	6	0	92	388.489	6	↓ MOL2 SDF SMILES Flexibase

10968960

Analogs

31692682
31692685

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 3,4-dimethyl-N-[1-(4-methylsulfo…

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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)	2.39	4.73	-18.43	2	6	0	92	388.489	6	↓ MOL2 SDF SMILES Flexibase

10968961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropoxy-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 4-isopropoxy-N-[1-(4-methylsulfo…

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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)	2.36	4.37	-18.37	2	7	0	102	418.515	8	↓ MOL2 SDF SMILES Flexibase

10968962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropoxy-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 4-isopropoxy-N-[1-(4-methylsulfo…

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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)	2.36	4.38	-18.54	2	7	0	102	418.515	8	↓ MOL2 SDF SMILES Flexibase

10968979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 2-methyl-N-[1-(4-methylsulfonylp…

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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)	1.97	4.19	-17.44	2	6	0	92	374.462	6	↓ MOL2 SDF SMILES Flexibase

10968984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 2-methyl-N-[1-(4-methylsulfonylp…

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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)	1.97	4.19	-17.66	2	6	0	92	374.462	6	↓ MOL2 SDF SMILES Flexibase

10969078

Analogs

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Popular Name: 3-(dimethylsulfamoyl)-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 3-(dimethylsulfamoyl)-N-[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)	0.86	-9.36	-25.02	2	9	0	130	467.569	8	↓ MOL2 SDF SMILES Flexibase

10969080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(dimethylsulfamoyl)-N-[1-(4-methylsulfonylphenyl)ethylcarbamoylmethyl]benzamide 3-(dimethylsulfamoyl)-N-[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)	0.86	-9.36	-24.77	2	9	0	130	467.569	8	↓ MOL2 SDF SMILES Flexibase

45853036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[2-[(4-hydroxyphenyl)methylamino]-2-oxo-ethyl]benzamide 2-fluoro-N-[2-[(4-hydroxyphenyl)…

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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)	1.77	2.34	-14.11	3	5	0	78	302.305	5	↓ MOL2 SDF SMILES Flexibase

46920808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[4-[(2-amino-2-oxo-ethyl)carbamoyl]phenyl]methylamino]-2-oxo-ethyl]-2,4-difluoro-benzamide N-[2-[[4-[(2-amino-2-oxo-ethyl)c…

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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)	0.32	0.56	-18.6	5	8	0	130	404.373	8	↓ MOL2 SDF SMILES Flexibase

17971195

Analogs

15472140
15472142

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide N-[2-[[(1R)-1-(2-methoxyphenyl)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)	2.71	5.36	-11.55	2	5	0	67	312.369	6	↓ MOL2 SDF SMILES Flexibase

17971197

Analogs

15472140
15472142

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide N-[2-[[(1S)-1-(2-methoxyphenyl)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)	2.71	5.36	-11.68	2	5	0	67	312.369	6	↓ MOL2 SDF SMILES Flexibase

17971205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]-3-nitro-benzamide N-[2-[[(1R)-1-(2-methoxyphenyl)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)	2.64	6.02	-16.06	2	8	0	113	357.366	7	↓ MOL2 SDF SMILES Flexibase

17971208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]-3-nitro-benzamide N-[2-[[(1S)-1-(2-methoxyphenyl)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)	2.64	6.03	-16.09	2	8	0	113	357.366	7	↓ MOL2 SDF SMILES Flexibase

17971213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-N-[2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide 2,4-dichloro-N-[2-[[(1R)-1-(2-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)	3.99	6.38	-10.8	2	5	0	67	381.259	6	↓ MOL2 SDF SMILES Flexibase

17971218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-N-[2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide 2,4-dichloro-N-[2-[[(1S)-1-(2-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)	3.99	6.39	-10.86	2	5	0	67	381.259	6	↓ MOL2 SDF SMILES Flexibase

17971229

Analogs

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Popular Name: 2-ethoxy-N-[2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide 2-ethoxy-N-[2-[[(1S)-1-(2-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)	3.64	6.84	-14.3	2	6	0	77	356.422	8	↓ MOL2 SDF SMILES Flexibase

17971234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-[2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide 2-ethoxy-N-[2-[[(1R)-1-(2-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)	3.64	6.82	-14.27	2	6	0	77	356.422	8	↓ MOL2 SDF SMILES Flexibase

17971273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]-3,4-dimethyl-benzamide N-[2-[[(1R)-1-(2-methoxyphenyl)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)	3.53	6.56	-11.73	2	5	0	67	340.423	6	↓ MOL2 SDF SMILES Flexibase

17971276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]-3,4-dimethyl-benzamide N-[2-[[(1S)-1-(2-methoxyphenyl)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)	3.53	6.57	-11.78	2	5	0	67	340.423	6	↓ MOL2 SDF SMILES Flexibase

17971287

Analogs

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Popular Name: 4-isopropoxy-N-[2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide 4-isopropoxy-N-[2-[[(1R)-1-(2-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)	3.50	6.22	-11.71	2	6	0	77	370.449	8	↓ MOL2 SDF SMILES Flexibase

17971292

Analogs

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Popular Name: 4-isopropoxy-N-[2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide 4-isopropoxy-N-[2-[[(1S)-1-(2-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)	3.50	6.23	-11.72	2	6	0	77	370.449	8	↓ MOL2 SDF SMILES Flexibase

17972395

Analogs

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Popular Name: 4-tert-butyl-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxo-ethyl]benzamide 4-tert-butyl-N-[2-[methyl-[(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)	4.02	10.53	-10.5	1	4	0	49	384.545	7	↓ MOL2 SDF SMILES Flexibase

17972401

Analogs

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Popular Name: 3-chloro-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxo-ethyl]benzamide 3-chloro-N-[2-[methyl-[(4-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)	2.97	8.72	-11.22	1	4	0	49	362.882	6	↓ MOL2 SDF SMILES Flexibase

17972418

Analogs

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Popular Name: 3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxo-ethyl]benzamide 3,4,5-trimethoxy-N-[2-[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)	1.95	7.36	-13.53	1	7	0	77	418.515	9	↓ MOL2 SDF SMILES Flexibase

36112451

Analogs

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Popular Name: 2,6-difluoro-N-[(1R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]propyl]benzamide 2,6-difluoro-N-[(1R)-2-methyl-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	8.34	-12.74	2	4	0	58	414.374	7	↓ MOL2 SDF SMILES Flexibase

36112460

Analogs

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Popular Name: 2-chloro-N-[(1S)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]propyl]benzamide 2-chloro-N-[(1S)-2-methyl-1-[[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)	4.25	8.86	-10	2	4	0	58	412.839	7	↓ MOL2 SDF SMILES Flexibase

53453304

Analogs

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Popular Name: N-[2-[[4-(butanoylamino)phenyl]methylamino]-2-oxo-ethyl]-3,5-dimethyl-benzamide N-[2-[[4-(butanoylamino)phenyl]m…

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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	6.93	-15.06	3	6	0	87	381.476	8	↓ MOL2 SDF SMILES Flexibase

53464430

Analogs

25517767
46864030

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Popular Name: N-[2-[benzyl(ethyl)amino]-2-oxo-ethyl]-4-methyl-3-nitro-benzamide N-[2-[benzyl(ethyl)amino]-2-oxo-…

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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)	2.59	9.4	-13.99	1	7	0	95	355.394	7	↓ MOL2 SDF SMILES Flexibase

53538964

Analogs

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Popular Name: N-[2-[[3-(butanoylamino)phenyl]methylamino]-2-oxo-ethyl]-3-methyl-benzamide N-[2-[[3-(butanoylamino)phenyl]m…

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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)	3.15	6.26	-15.25	3	6	0	87	367.449	8	↓ MOL2 SDF SMILES Flexibase

53539195

Analogs

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Popular Name: N-[2-[[3-(butanoylamino)phenyl]methylamino]-2-oxo-ethyl]-4-methyl-benzamide N-[2-[[3-(butanoylamino)phenyl]m…

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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)	3.18	6.27	-15.05	3	6	0	87	367.449	8	↓ MOL2 SDF SMILES Flexibase

53539218

Analogs

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Popular Name: N-[2-[[3-(butanoylamino)phenyl]methylamino]-2-oxo-ethyl]-2-chloro-benzamide N-[2-[[3-(butanoylamino)phenyl]m…

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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)	3.36	6.11	-16.15	3	6	0	87	387.867	8	↓ MOL2 SDF SMILES Flexibase

53539260

Analogs

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Popular Name: N-[2-[[3-(butanoylamino)phenyl]methylamino]-2-oxo-ethyl]-2-methyl-benzamide N-[2-[[3-(butanoylamino)phenyl]m…

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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)	3.13	6.27	-14.51	3	6	0	87	367.449	8	↓ MOL2 SDF SMILES Flexibase

20892600

Analogs

20892604
12786355
12786359

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Popular Name: N-[(1R)-1-(benzylcarbamoyl)-3-methylsulfonyl-propyl]-2-bromo-benzamide N-[(1R)-1-(benzylcarbamoyl)-3-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)	2.06	4.74	-16.41	2	6	0	92	453.358	8	↓ MOL2 SDF SMILES Flexibase

20892604

Analogs

20892600
12786355
12786359

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Popular Name: N-[(1S)-1-(benzylcarbamoyl)-3-methylsulfonyl-propyl]-2-bromo-benzamide N-[(1S)-1-(benzylcarbamoyl)-3-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)	2.06	4.74	-16.41	2	6	0	92	453.358	8	↓ MOL2 SDF SMILES Flexibase

53581081

Analogs

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Popular Name: N-[2-[[(1R)-1-(3-methoxy-4-propoxy-phenyl)ethyl]amino]-2-oxo-ethyl]-3,5-dimethyl-benzamide N-[2-[[(1R)-1-(3-methoxy-4-propo…

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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)	4.05	8.21	-13	2	6	0	77	398.503	9	↓ MOL2 SDF SMILES Flexibase

53581084

Analogs

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Popular Name: N-[2-[[(1S)-1-(3-methoxy-4-propoxy-phenyl)ethyl]amino]-2-oxo-ethyl]-3,5-dimethyl-benzamide N-[2-[[(1S)-1-(3-methoxy-4-propo…

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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)	4.05	8.21	-13.02	2	6	0	77	398.503	9	↓ MOL2 SDF SMILES Flexibase

53581099

Analogs

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Popular Name: N-[2-[[(1R)-1-(3-methoxy-4-propoxy-phenyl)ethyl]amino]-2-oxo-ethyl]-3,4-dimethyl-benzamide N-[2-[[(1R)-1-(3-methoxy-4-propo…

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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)	4.05	8.08	-13.28	2	6	0	77	398.503	9	↓ MOL2 SDF SMILES Flexibase

53581100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1S)-1-(3-methoxy-4-propoxy-phenyl)ethyl]amino]-2-oxo-ethyl]-3,4-dimethyl-benzamide N-[2-[[(1S)-1-(3-methoxy-4-propo…

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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)	4.05	8.08	-13.3	2	6	0	77	398.503	9	↓ MOL2 SDF SMILES Flexibase

36329404

Analogs

31743867

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[4-(difluoromethoxy)-3-methoxy-phenyl]methyl-methyl-amino]-2-oxo-ethyl]-3,4-diethoxy-benzamide N-[2-[[4-(difluoromethoxy)-3-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)	2.48	7.72	-18.05	1	8	0	86	466.481	12	↓ MOL2 SDF SMILES Flexibase

36333099

Analogs

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Popular Name: 4-chloro-N-[(1S)-3-methylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]propyl]-3-nitro-benz 4-chloro-N-[(1S)-3-methylsulfany…

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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)	3.86	9.92	-14.23	2	7	0	104	489.903	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 3355 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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