ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35625010

Analogs

8819150
8819156

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-hydroxyphenyl)-4-[(5Z)-5-[(3-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanamid N-(4-hydroxyphenyl)-4-[(5Z)-5-[(…

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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)	2.79	7.13	-19.57	2	6	0	81	428.535	7	↓ MOL2 SDF SMILES Flexibase

35638393

Analogs

12032411

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5Z)-5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(3-fluorophenyl)butanamide 4-[(5Z)-5-[(4-bromophenyl)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)	4.19	11.39	-14.88	1	4	0	51	479.396	6	↓ MOL2 SDF SMILES Flexibase

35638852

Analogs

8819512

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(5E)-5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoylamino]-2-hydro 4-[4-[(5E)-5-[(3,4-dimethoxyphen…

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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)	2.79	8.9	-67.44	2	9	-1	130	501.562	9	↓ MOL2 SDF SMILES Flexibase

12032375

Analogs

8871623

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(2-cyanoethyl)-N-phenyl-buta 4-[(5Z)-5-[(3-bromophenyl)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)	3.06	0.73	-18.6	0	5	0	66	514.47	8	↓ MOL2 SDF SMILES Flexibase

12032408

Analogs

8871686

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(2-methoxyphenyl)butanamide 4-[(5E)-5-[(4-bromophenyl)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)	4.06	-2.38	-15.36	1	5	0	60	491.432	7	↓ MOL2 SDF SMILES Flexibase

12032409

Analogs

8871687

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide 4-[(5E)-5-[(4-bromophenyl)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)	4.08	-2.52	-16.16	1	5	0	60	491.432	7	↓ MOL2 SDF SMILES Flexibase

12032410

Analogs

8871688

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(4-methoxyphenyl)butanamide 4-[(5E)-5-[(4-bromophenyl)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)	4.10	-2.54	-17.34	1	5	0	60	491.432	7	↓ MOL2 SDF SMILES Flexibase

12032411

Analogs

35638393

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(3-fluorophenyl)butanamide 4-[(5E)-5-[(4-bromophenyl)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)	4.19	-1.8	-14.74	1	4	0	51	479.396	6	↓ MOL2 SDF SMILES Flexibase

12032412

Analogs

8871689

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(4-fluorophenyl)butanamide 4-[(5E)-5-[(4-bromophenyl)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)	4.21	-1.8	-16.01	1	4	0	51	479.396	6	↓ MOL2 SDF SMILES Flexibase

12032413

Analogs

14671556

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(4-chlorophenyl)butanamide 4-[(5E)-5-[(4-bromophenyl)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)	4.72	-2.69	-15.47	1	4	0	51	495.851	6	↓ MOL2 SDF SMILES Flexibase

12032414

Analogs

8871690

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(2-chlorophenyl)butanamide 4-[(5E)-5-[(4-bromophenyl)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)	4.68	-2.52	-13.47	1	4	0	51	495.851	6	↓ MOL2 SDF SMILES Flexibase

12032415

Analogs

8871691

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(3-chlorophenyl)butanamide 4-[(5E)-5-[(4-bromophenyl)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)	4.70	-2.69	-14.51	1	4	0	51	495.851	6	↓ MOL2 SDF SMILES Flexibase

12032462

Analogs

2318778

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-5-[(2-chlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(2-hydroxyethyl)-N-phenyl-b 4-[(5E)-5-[(2-chlorophenyl)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)	2.81	-2.91	-16.31	1	5	0	63	461.008	8	↓ MOL2 SDF SMILES Flexibase

59816319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoylamino]be 5-[4-[(5Z)-5-[[2-(difluoromethox…

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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)	3.55	11.49	-127.97	1	9	-2	141	534.518	10	↓ MOL2 SDF SMILES Flexibase

59816324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoylamino]te 2-[4-[(5Z)-5-[[2-(difluoromethox…

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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)	3.73	11.89	-113.42	1	9	-2	141	534.518	10	↓ MOL2 SDF SMILES Flexibase

13798726

Analogs

1180912

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-4-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]butanamide N-(4-chlorophenyl)-4-[(5Z)-4-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)	4.36	11.88	-15.23	1	4	0	51	430.982	6	↓ MOL2 SDF SMILES Flexibase

13799083

Analogs

1183252

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-4-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]butanamide N-(4-fluorophenyl)-4-[(5Z)-4-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)	3.85	11.43	-15.85	1	4	0	51	414.527	6	↓ MOL2 SDF SMILES Flexibase

13799177

Analogs

1182728

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-hydroxy-phenyl)-4-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]butanamid N-(5-chloro-2-hydroxy-phenyl)-4-…

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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)	4.07	9.17	-15.94	2	5	0	71	446.981	6	↓ MOL2 SDF SMILES Flexibase

13799325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamid 4-[(5Z)-4-oxo-5-(p-tolylmethylen…

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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)	4.53	12.66	-12.93	1	4	0	51	464.534	7	↓ MOL2 SDF SMILES Flexibase

13799604

Analogs

1181743

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide 4-[(5Z)-4-oxo-5-(p-tolylmethylen…

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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)	3.95	13.59	-14.6	1	4	0	51	438.618	6	↓ MOL2 SDF SMILES Flexibase

13799653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-4-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]butanamide N-(3-chlorophenyl)-4-[(5Z)-4-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)	4.34	11.9	-14.13	1	4	0	51	430.982	6	↓ MOL2 SDF SMILES Flexibase

13799732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dichlorophenyl)-4-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]butanamide N-(3,4-dichlorophenyl)-4-[(5Z)-4…

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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)	4.97	12.36	-14.23	1	4	0	51	465.427	6	↓ MOL2 SDF SMILES Flexibase

13799762

Analogs

1180071

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylphenyl)-4-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]butanamide N-(3,4-dimethylphenyl)-4-[(5Z)-4…

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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	12.58	-15.96	1	4	0	51	424.591	6	↓ MOL2 SDF SMILES Flexibase

13799898

Analogs

1181306
1214002

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]butanoylamino]benzoic 2-[4-[(5Z)-4-oxo-5-(p-tolylmethy…

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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)	3.73	12.28	-53.35	1	6	-1	91	439.538	7	↓ MOL2 SDF SMILES Flexibase

13799929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dichlorophenyl)-4-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]butanamide N-(2,4-dichlorophenyl)-4-[(5Z)-4…

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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)	4.97	12.51	-11.92	1	4	0	51	465.427	6	↓ MOL2 SDF SMILES Flexibase

13799964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dichlorophenyl)-4-[(5Z)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]butanamide N-(2,3-dichlorophenyl)-4-[(5Z)-4…

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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)	4.95	12.52	-12.45	1	4	0	51	465.427	6	↓ MOL2 SDF SMILES Flexibase

1785753

Analogs

1186851

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-5-(4-ethylbenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-N-mesityl-butyramide 4-[(5E)-5-(4-ethylbenzylidene)-4…

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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)	4.42	-0.07	-14.78	1	4	0	51	452.645	7	↓ MOL2 SDF SMILES Flexibase

1791172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5Z)-5-(4-ethylbenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-N-(3-iodophenyl)butyramide 4-[(5Z)-5-(4-ethylbenzylidene)-4…

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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)	5.21	-1.89	-13.6	1	4	0	51	536.46	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18866
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 = 18866 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18866&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": "18866"        

    });
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