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ZINC Item

Suppliers, Protomers, & Similar Substances

6728339

Analogs

659768

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A54282670-001-01-3 BRD-A54282670-001-01-3

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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)	2.93	-2	-13.89	0	6	0	66	390.505	8	↓ MOL2 SDF SMILES Flexibase

6728342

Analogs

659768

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A54282670-001-01-3 BRD-A54282670-001-01-3

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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)	2.93	-1.86	-21.03	0	6	0	66	390.505	8	↓ MOL2 SDF SMILES Flexibase

6728371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[(4-ethoxyphenyl)-methylsulfonyl-amino]-propanamide N-benzyl-2-[(4-ethoxyphenyl)-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)	2.68	-4.05	-13.22	1	6	0	75	376.478	8	↓ MOL2 SDF SMILES Flexibase

6728373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[(4-ethoxyphenyl)-methylsulfonyl-amino]-propanamide N-benzyl-2-[(4-ethoxyphenyl)-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)	2.68	-3.8	-21.33	1	6	0	75	376.478	8	↓ MOL2 SDF SMILES Flexibase

52855574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(difluoromethylsulfanyl)anilino]-N-[(3-methoxyphenyl)methyl]acetamide 2-[4-(difluoromethylsulfanyl)ani…

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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)	3.82	6.19	-11.06	2	4	0	50	352.406	8	↓ MOL2 SDF SMILES Flexibase

52855738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chloroanilino)-N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide 2-(2-chloroanilino)-N-methyl-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)	2.43	4.17	-16.49	3	6	0	93	381.885	6	↓ MOL2 SDF SMILES Flexibase

52855740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chloroanilino)-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide 2-(2-chloroanilino)-N-methyl-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)	2.43	3.39	-18.62	3	6	0	93	381.885	6	↓ MOL2 SDF SMILES Flexibase

52855763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-acetamide 2-(2-chloroanilino)-N-[(3,4-dime…

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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)	3.20	8.37	-14.19	1	5	0	51	362.857	8	↓ MOL2 SDF SMILES Flexibase

52857338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(4-chloro-2-cyano-anilino)acetamide N-benzyl-2-(4-chloro-2-cyano-ani…

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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)	3.16	6.52	-12.97	2	4	0	65	299.761	5	↓ MOL2 SDF SMILES Flexibase

52857593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-ethylanilino)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide 2-(N-ethylanilino)-N-[(2,4,5-tri…

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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)	3.05	7	-13.18	1	6	0	60	358.438	9	↓ MOL2 SDF SMILES Flexibase

52857846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-ethylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide 2-(N-ethylanilino)-N-[(3,4,5-tri…

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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)	3.05	7.58	-13.7	1	6	0	60	358.438	9	↓ MOL2 SDF SMILES Flexibase

52871810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethoxy)anilino]acetamide N-[(3,4-dimethoxyphenyl)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)	3.42	4.58	-11.83	2	6	0	69	384.354	9	↓ MOL2 SDF SMILES Flexibase

52871934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-[benzyl(tert-butyl)amino]-2-oxo-ethyl]amino]benzamide 4-[[2-[benzyl(tert-butyl)amino]-…

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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)	2.55	5.71	-13.07	3	5	0	75	339.439	7	↓ MOL2 SDF SMILES Flexibase

52871973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]amino]benzamide 4-[[2-oxo-2-[[(1S)-1-phenylbutyl…

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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)	2.34	4.62	-12.72	4	5	0	84	325.412	8	↓ MOL2 SDF SMILES Flexibase

52871976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]amino]benzamide 4-[[2-oxo-2-[[(1R)-1-phenylbutyl…

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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)	2.34	4.62	-12.68	4	5	0	84	325.412	8	↓ MOL2 SDF SMILES Flexibase

52872269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[benzyl(tert-butyl)amino]-2-oxo-ethyl]amino]benzamide 2-[[2-[benzyl(tert-butyl)amino]-…

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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)	2.50	6.08	-17.3	3	5	0	75	339.439	7	↓ MOL2 SDF SMILES Flexibase

52872359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxo-ethyl]amino]benzamide 2-[[2-[[(1S)-1-(2-chlorophenyl)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)	2.76	4.08	-18.4	4	5	0	84	331.803	6	↓ MOL2 SDF SMILES Flexibase

52872361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxo-ethyl]amino]benzamide 2-[[2-[[(1R)-1-(2-chlorophenyl)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)	2.76	4.04	-18.32	4	5	0	84	331.803	6	↓ MOL2 SDF SMILES Flexibase

52874215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-2-(2,3,4-trifluoroanilino)acetamide N-[(3-chlorophenyl)methyl]-2-(2,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	6.31	-13.99	2	3	0	41	328.721	5	↓ MOL2 SDF SMILES Flexibase

52874507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-2-(2,5-difluoroanilino)acetamide N-[(3-chlorophenyl)methyl]-2-(2,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.71	6.26	-8.6	2	3	0	41	310.731	5	↓ MOL2 SDF SMILES Flexibase

52876423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-ethyl-2-methyl-anilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide 2-(N-ethyl-2-methyl-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)	3.45	8.88	-12.65	1	6	0	60	372.465	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	8.37	-39.25	2	6	1	61	373.473	9	↓ MOL2 SDF SMILES Flexibase

52876443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-ethyl-2-methyl-anilino)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide 2-(N-ethyl-2-methyl-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)	3.45	8.29	-12.34	1	6	0	60	372.465	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	7.74	-35.44	2	6	1	61	373.473	9	↓ MOL2 SDF SMILES Flexibase

52876612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(3-cyanoanilino)-N-isopropyl-acetamide N-benzyl-2-(3-cyanoanilino)-N-is…

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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)	2.95	9.19	-11.67	1	4	0	56	307.397	6	↓ MOL2 SDF SMILES Flexibase

52877406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetamide, N-[(2-chlorophenyl)methyl]-2-[(2,6-dimethylphenyl)amino]- acetamide, N-[(2-chlorophenyl)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)	3.30	7.27	-7.84	2	3	0	41	302.805	5	↓ MOL2 SDF SMILES Flexibase

52891552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chloro-2,4-dimethoxy-anilino)-N-[(4-fluorophenyl)methyl]acetamide 2-(5-chloro-2,4-dimethoxy-anilin…

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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)	3.61	4.92	-10.85	2	5	0	60	352.793	7	↓ MOL2 SDF SMILES Flexibase

52896153

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.98	5.53	-14.21	2	6	0	77	328.368	8	↓ MOL2 SDF SMILES Flexibase

52896200

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.60	6.74	-13.2	2	5	0	67	332.787	7	↓ MOL2 SDF SMILES Flexibase

52943246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-anilino-N-[(3-nitrophenyl)methyl]acetamide 2-anilino-N-[(3-nitrophenyl)meth…

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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)	2.74	6.31	-12.62	2	6	0	87	285.303	6	↓ MOL2 SDF SMILES Flexibase

36107336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-chloro-N-methylsulfonyl-anilino)-N-[(1R)-3-methyl-1-phenyl-butyl]butanamide (2S)-2-(3-chloro-N-methylsulfony…

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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)	4.37	9.31	-12.02	1	5	0	66	437.005	9	↓ MOL2 SDF SMILES Flexibase

36107338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-chloro-N-methylsulfonyl-anilino)-N-[(1R)-3-methyl-1-phenyl-butyl]butanamide (2R)-2-(3-chloro-N-methylsulfony…

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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)	4.37	9.24	-19.6	1	5	0	66	437.005	9	↓ MOL2 SDF SMILES Flexibase

36107347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-methyl-N-methylsulfonyl-anilino)-N-[(1R)-3-methyl-1-phenyl-butyl]butanamide (2S)-2-(4-methyl-N-methylsulfony…

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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)	4.17	9.47	-12.17	1	5	0	66	416.587	9	↓ MOL2 SDF SMILES Flexibase

36107348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-methyl-N-methylsulfonyl-anilino)-N-[(1R)-3-methyl-1-phenyl-butyl]butanamide (2R)-2-(4-methyl-N-methylsulfony…

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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)	4.17	9.41	-17.67	1	5	0	66	416.587	9	↓ MOL2 SDF SMILES Flexibase

36107369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-3-methyl-1-phenyl-butyl]-2-(N-methylsulfonylanilino)butanamide (2S)-N-[(1R)-3-methyl-1-phenyl-b…

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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)	3.72	8.72	-10.98	1	5	0	66	402.56	9	↓ MOL2 SDF SMILES Flexibase

36107371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-3-methyl-1-phenyl-butyl]-2-(N-methylsulfonylanilino)butanamide (2R)-N-[(1R)-3-methyl-1-phenyl-b…

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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)	3.72	8.7	-16.31	1	5	0	66	402.56	9	↓ MOL2 SDF SMILES Flexibase

36107374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonyl-anilino)butanamide (2S)-N-[(1R)-1-(3,4-dimethoxyphe…

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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)	3.82	7.05	-16.87	1	7	0	85	448.585	9	↓ MOL2 SDF SMILES Flexibase

36107376

Analogs

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Popular Name: (2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonyl-anilino)butanamide (2R)-N-[(1R)-1-(3,4-dimethoxyphe…

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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)	3.82	7.27	-22.36	1	7	0	85	448.585	9	↓ MOL2 SDF SMILES Flexibase

36107378

Analogs

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Popular Name: (2R)-2-(3-chloro-4-methoxy-N-methylsulfonyl-anilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (2R)-2-(3-chloro-4-methoxy-N-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)	3.64	6.1	-19.45	1	6	0	76	428.913	7	↓ MOL2 SDF SMILES Flexibase

36107380

Analogs

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Popular Name: (2S)-2-(3-chloro-4-methoxy-N-methylsulfonyl-anilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (2S)-2-(3-chloro-4-methoxy-N-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)	3.64	5.83	-15.96	1	6	0	76	428.913	7	↓ MOL2 SDF SMILES Flexibase

36107382

Analogs

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Popular Name: (2R)-2-(3-chloro-4-methoxy-N-methylsulfonyl-anilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide (2R)-2-(3-chloro-4-methoxy-N-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)	4.30	7.2	-18.97	1	6	0	76	438.977	7	↓ MOL2 SDF SMILES Flexibase

36107384

Analogs

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Popular Name: (2S)-2-(3-chloro-4-methoxy-N-methylsulfonyl-anilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide (2S)-2-(3-chloro-4-methoxy-N-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)	4.30	6.93	-14.55	1	6	0	76	438.977	7	↓ MOL2 SDF SMILES Flexibase

36107386

Analogs

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Popular Name: (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonyl-anilino)butanamide (2S)-N-[(1R)-1-(3,4-dimethoxyphe…

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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)	3.44	6.51	-16.61	1	7	0	85	434.558	9	↓ MOL2 SDF SMILES Flexibase

36107388

Analogs

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Popular Name: (2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonyl-anilino)butanamide (2R)-N-[(1R)-1-(3,4-dimethoxyphe…

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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)	3.44	6.74	-22.21	1	7	0	85	434.558	9	↓ MOL2 SDF SMILES Flexibase

36107389

Analogs

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Popular Name: (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methyl-N-methylsulfonyl-anilino)butanamide (2S)-N-[(1R)-1-(4-fluorophenyl)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)	3.96	7.42	-13.58	1	5	0	66	392.496	7	↓ MOL2 SDF SMILES Flexibase

36107391

Analogs

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Popular Name: (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methyl-N-methylsulfonyl-anilino)butanamide (2R)-N-[(1R)-1-(4-fluorophenyl)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)	3.96	7.58	-18.92	1	5	0	66	392.496	7	↓ MOL2 SDF SMILES Flexibase

36124351

Analogs

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Popular Name: (2S)-2-(4-fluoro-N-methylsulfonyl-anilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide (2S)-2-(4-fluoro-N-methylsulfony…

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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)	3.57	6.01	-13.91	1	6	0	76	408.495	8	↓ MOL2 SDF SMILES Flexibase

36124354

Analogs

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Popular Name: (2R)-2-(4-fluoro-N-methylsulfonyl-anilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide (2R)-2-(4-fluoro-N-methylsulfony…

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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)	3.57	6.22	-19.8	1	6	0	76	408.495	8	↓ MOL2 SDF SMILES Flexibase

36127205

Analogs

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Popular Name: (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonyl-anilino)butanamide (2S)-N-[(1R)-1-(3,4-dimethoxyphe…

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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)	3.16	5.9	-16.79	1	7	0	85	438.521	9	↓ MOL2 SDF SMILES Flexibase

36127206

Analogs

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Popular Name: (2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonyl-anilino)butanamide (2R)-N-[(1R)-1-(3,4-dimethoxyphe…

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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)	3.16	6.12	-22.73	1	7	0	85	438.521	9	↓ MOL2 SDF SMILES Flexibase

20236581

Analogs

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Popular Name: 2-(methylsulfonyl-phenyl-amino)-N-(o-tolylmethyl)acetamide 2-(methylsulfonyl-phenyl-amino)-…

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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)	2.82	5.78	-23.23	1	5	0	66	332.425	6	↓ MOL2 SDF SMILES Flexibase

20236641

Analogs

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Popular Name: N-[(2-methoxyphenyl)methyl]-2-(methylsulfonyl-(m-tolyl)amino)acetamide N-[(2-methoxyphenyl)methyl]-2-(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)	2.85	4.89	-22.04	1	6	0	76	362.451	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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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 = 3624 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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