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ZINC Item

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20235007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethylphenyl)-(p-tolylsulfonyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-[(2,4-dimethylphenyl)-(p-tolyl…

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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)	5.69	10.14	-24.49	1	6	0	76	466.603	9	↓ MOL2 SDF SMILES Flexibase

20235011

Analogs

8782321

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenyl)-(p-tolylsulfonyl)amino]acetamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	5.28	10.06	-27.29	1	7	0	85	496.629	10	↓ MOL2 SDF SMILES Flexibase

20235405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-(p-tolylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide 2-[(3-chlorophenyl)-(p-tolylsulf…

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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)	5.11	9.5	-27.74	1	7	0	85	503.02	10	↓ MOL2 SDF SMILES Flexibase

20235547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-bromophenyl)-(p-tolylsulfonyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-[(4-bromophenyl)-(p-tolylsulfo…

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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)	5.67	9.32	-22.56	1	6	0	76	517.445	9	↓ MOL2 SDF SMILES Flexibase

20235713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)-(p-tolylsulfonyl)amino]acetamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	4.89	8.91	-26.66	1	8	0	94	512.628	12	↓ MOL2 SDF SMILES Flexibase

20235789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethoxyphenyl)-(p-tolylsulfonyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-[(2,4-dimethoxyphenyl)-(p-toly…

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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	7.79	-23.41	1	8	0	94	498.601	11	↓ MOL2 SDF SMILES Flexibase

20235792

Analogs

12420023

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethoxyphenyl)-(p-tolylsulfonyl)amino]acetamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	4.50	7.7	-26.15	1	9	0	103	528.627	12	↓ MOL2 SDF SMILES Flexibase

20235880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-methoxyphenyl)ethyl]-2-[p-tolylsulfonyl-[3-(trifluoromethyl)phenyl]amino]acetamide N-[2-(4-methoxyphenyl)ethyl]-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)	5.74	10.1	-29.12	1	6	0	76	506.546	10	↓ MOL2 SDF SMILES Flexibase

20236309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chloro-2-methyl-phenyl)-(p-tolylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide 2-[(4-chloro-2-methyl-phenyl)-(p…

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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)	5.51	9.91	-26.18	1	7	0	85	517.047	10	↓ MOL2 SDF SMILES Flexibase

20236432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chloro-2-methyl-phenyl)-(p-tolylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide 2-[(3-chloro-2-methyl-phenyl)-(p…

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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)	5.49	10.28	-19.04	1	7	0	85	517.047	10	↓ MOL2 SDF SMILES Flexibase

20236484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chloro-4-methyl-phenyl)-(p-tolylsulfonyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-[(3-chloro-4-methyl-phenyl)-(p…

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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)	5.92	9.92	-17.06	1	6	0	76	487.021	9	↓ MOL2 SDF SMILES Flexibase

20239067

Analogs

2964399

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzenesulfonyl-(2-methoxyphenyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-[benzenesulfonyl-(2-methoxyphe…

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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)	4.43	7.8	-23.95	1	7	0	85	454.548	10	↓ MOL2 SDF SMILES Flexibase

20239149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzenesulfonyl-(2,4-dichlorophenyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide 2-[benzenesulfonyl-(2,4-dichloro…

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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)	5.29	9.07	-22.66	1	7	0	85	523.438	10	↓ MOL2 SDF SMILES Flexibase

20239385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)-(4-methyl-3-nitro-phenyl)sulfonyl-amino]acetamide N-[2-(4-methoxyphenyl)ethyl]-2-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	8.56	-29.31	1	10	0	131	513.572	11	↓ MOL2 SDF SMILES Flexibase

20239456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dimethoxyphenyl)sulfonyl-(3,5-dimethylphenyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-[(3,4-dimethoxyphenyl)sulfonyl…

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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)	4.89	8.63	-25.69	1	8	0	94	512.628	11	↓ MOL2 SDF SMILES Flexibase

20239861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzenesulfonyl-(2,3-dichlorophenyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide 2-[benzenesulfonyl-(2,3-dichloro…

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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)	5.27	9.43	-19.5	1	7	0	85	523.438	10	↓ MOL2 SDF SMILES Flexibase

12854149

Analogs

15229747

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(benzenesulfonyl-(m-tolyl)amino)-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-(benzenesulfonyl-(m-tolyl)amin…

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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)	4.84	9.08	-23.62	1	6	0	76	438.549	9	↓ MOL2 SDF SMILES Flexibase

12854156

Analogs

2817491

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(benzenesulfonyl-(p-tolyl)amino)-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-(benzenesulfonyl-(p-tolyl)amin…

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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)	4.87	8.81	-16.71	1	6	0	76	438.549	9	↓ MOL2 SDF SMILES Flexibase

13424491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-methoxyphenyl)ethyl]-2-(o-tolyl-(p-tolylsulfonyl)amino)acetamide N-[2-(4-methoxyphenyl)ethyl]-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)	5.26	9.62	-21.94	1	6	0	76	452.576	9	↓ MOL2 SDF SMILES Flexibase

13424492

Analogs

39266468
39266486
39266487

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-methoxyphenyl)ethyl]-2-(phenyl-(p-tolylsulfonyl)amino)acetamide N-[2-(4-methoxyphenyl)ethyl]-2-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.87	8.7	-23.55	1	6	0	76	438.549	9	↓ MOL2 SDF SMILES Flexibase

13424493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dimethoxyphenyl)sulfonyl-(p-tolyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-[(3,4-dimethoxyphenyl)sulfonyl…

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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)	4.51	7.98	-23.46	1	8	0	94	498.601	11	↓ MOL2 SDF SMILES Flexibase

13424494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,5-dimethylphenyl)-(p-tolylsulfonyl)amino]acetamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	5.28	10.51	-18.29	1	7	0	85	496.629	10	↓ MOL2 SDF SMILES Flexibase

13424495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)-(p-tolylsulfonyl)amino]acetamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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	9.05	-25.33	1	7	0	85	486.565	10	↓ MOL2 SDF SMILES Flexibase

13424496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzenesulfonyl-(2-chlorophenyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide 2-[benzenesulfonyl-(2-chlorophen…

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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)	4.64	8.55	-22.41	1	7	0	85	488.993	10	↓ MOL2 SDF SMILES Flexibase

13425207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)-(p-tolylsulfonyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-[(4-fluorophenyl)-(p-tolylsulf…

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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)	5.03	8.76	-20.88	1	6	0	76	456.539	9	↓ MOL2 SDF SMILES Flexibase

13425353

Analogs

15822004

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)-(p-tolylsulfonyl)amino]acetamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	4.57	9.04	-28.76	1	7	0	85	486.565	10	↓ MOL2 SDF SMILES Flexibase

13425356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzenesulfonyl-(3-methoxyphenyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide 2-[benzenesulfonyl-(3-methoxyphe…

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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)	4.04	7.37	-20.07	1	8	0	94	484.574	11	↓ MOL2 SDF SMILES Flexibase

2985517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-besyl-2,4-dichloro-anilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-(N-besyl-2,4-dichloro-anilino)…

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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)	5.70	-3.98	-18.02	1	6	0	75	493.412	9	↓ MOL2 SDF SMILES Flexibase

2985627

Analogs

2953549

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-besyl-2-methoxy-anilino)-N-homoveratryl-acetamide 2-(N-besyl-2-methoxy-anilino)-N-…

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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)	4.01	-3.24	-24.59	1	8	0	94	484.574	11	↓ MOL2 SDF SMILES Flexibase

2985944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-besyl-3-nitro-anilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-(N-besyl-3-nitro-anilino)-N-[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.35	-3.27	-17.69	1	9	0	121	469.519	10	↓ MOL2 SDF SMILES Flexibase

2986532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-besyl-2,3-dimethyl-anilino)-N-phenethyl-acetamide 2-(N-besyl-2,3-dimethyl-anilino)…

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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)	5.16	10.17	-20.94	1	5	0	66	422.55	8	↓ MOL2 SDF SMILES Flexibase

39266468

Analogs

2962576
13424492

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-benzyl-2-methoxy-ethyl]-2-[N-(p-tolylsulfonyl)anilino]acetamide N-[(1S)-1-benzyl-2-methoxy-ethyl…

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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)	4.78	9.95	-19.53	1	6	0	76	452.576	10	↓ MOL2 SDF SMILES Flexibase

39266481

Analogs

2982778

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	5.71	12.34	-17.27	1	7	0	93	515.031	11	↓ MOL2 SDF SMILES Flexibase

39266482

Analogs

2982778

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	5.71	12.32	-18.14	1	7	0	93	515.031	11	↓ MOL2 SDF SMILES Flexibase

39266486

Analogs

1728288
2978763

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Popular Name: methyl 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)	4.66	10.99	-24.94	1	7	0	93	466.559	10	↓ MOL2 SDF SMILES Flexibase

39266487

Analogs

1728288
2978763

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	4.66	11	-23.56	1	7	0	93	466.559	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 67115
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 = 67115 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=67115&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": "67115"        

    });
</script>

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