ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35624300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(5E)-5-benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3S)-3-[(5E)-5-benzylidene-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)	2.99	12.76	-54.24	0	4	-1	62	368.459	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	10.77	-11.7	1	4	0	59	369.467	5	↓ MOL2 SDF SMILES Flexibase

35624302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5E)-5-benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3R)-3-[(5E)-5-benzylidene-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)	2.99	12.8	-52.83	0	4	-1	62	368.459	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	10.81	-10.72	1	4	0	59	369.467	5	↓ MOL2 SDF SMILES Flexibase

35624304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(5E)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3S)-3-[(5E)-4-oxo-5-(p-tolylmet…

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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	13.44	-54.55	0	4	-1	62	382.486	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.45	-11.69	1	4	0	59	383.494	5	↓ MOL2 SDF SMILES Flexibase

35624306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5E)-4-oxo-5-(p-tolylmethylene)-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3R)-3-[(5E)-4-oxo-5-(p-tolylmet…

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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	13.48	-53.09	0	4	-1	62	382.486	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.49	-10.66	1	4	0	59	383.494	5	↓ MOL2 SDF SMILES Flexibase

35624308

Analogs

12032241
12032243

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5Z)-5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3R)-3-[(5Z)-5-[(4-methoxyphenyl…

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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	11.75	-55.58	0	5	-1	71	398.485	6	↓ MOL2 SDF SMILES Flexibase

35624310

Analogs

12032237

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(5Z)-4-oxo-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-3-yl]-3-phenyl-propanoi (3S)-3-[(5Z)-4-oxo-2-thioxo-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)	2.62	11.35	-56.49	0	7	-1	90	458.537	8	↓ MOL2 SDF SMILES Flexibase

35624312

Analogs

12032237

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5Z)-4-oxo-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-3-yl]-3-phenyl-propanoi (3R)-3-[(5Z)-4-oxo-2-thioxo-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)	2.62	11.72	-54.92	0	7	-1	90	458.537	8	↓ MOL2 SDF SMILES Flexibase

35624314

Analogs

12032241
12032243

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5Z)-5-[(4-hydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3R)-3-[(5Z)-5-[(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)	2.51	9.35	-57.21	1	5	-1	82	384.458	5	↓ MOL2 SDF SMILES Flexibase

12032232

Analogs

12032234
16692925
16692928
31772078
31772079

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3S)-3-[(5E)-5-[(3,4-dimethoxyph…

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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	0.28	-58.21	0	6	-1	81	428.511	7	↓ MOL2 SDF SMILES Flexibase

12032234

Analogs

16692925
16692928
12032232

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3R)-3-[(5E)-5-[(3,4-dimethoxyph…

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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	0.2	-58.12	0	6	-1	81	428.511	7	↓ MOL2 SDF SMILES Flexibase

12032237

Analogs

12032239
35624310
35624312

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(5E)-4-oxo-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-3-yl]-3-phenyl-propanoi (3S)-3-[(5E)-4-oxo-2-thioxo-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)	2.62	0.96	-58.2	0	7	-1	90	458.537	8	↓ MOL2 SDF SMILES Flexibase

12032239

Analogs

35624310
35624312
12032237

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5E)-4-oxo-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-3-yl]-3-phenyl-propanoi (3R)-3-[(5E)-4-oxo-2-thioxo-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)	2.62	0.63	-59.86	0	7	-1	90	458.537	8	↓ MOL2 SDF SMILES Flexibase

12032241

Analogs

12032243
16692925
16692928
35624308
35624314

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(5E)-5-[(4-hydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3S)-3-[(5E)-5-[(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)	2.51	-1.76	-60.53	1	5	-1	82	384.458	5	↓ MOL2 SDF SMILES Flexibase

12032243

Analogs

16692925
16692928
35624308
35624314
12032241

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5E)-5-[(4-hydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3R)-3-[(5E)-5-[(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)	2.51	-2.03	-59.66	1	5	-1	82	384.458	5	↓ MOL2 SDF SMILES Flexibase

12032245

Analogs

12032246
16692925
16692928
31772078
31772079

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(5E)-5-[(3,4-dihydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3S)-3-[(5E)-5-[(3,4-dihydroxyph…

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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)	2.02	-3.35	-60.03	2	6	-1	103	400.457	5	↓ MOL2 SDF SMILES Flexibase

12032246

Analogs

16692925
16692928
31772078
31772079
5214081

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5E)-5-[(3,4-dihydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic (3R)-3-[(5E)-5-[(3,4-dihydroxyph…

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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)	2.02	-3.7	-57.8	2	6	-1	103	400.457	5	↓ MOL2 SDF SMILES Flexibase

12032498

Analogs

12032499
4749355

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2,4-dimethoxyphenyl)methylene]-3-[(1S)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-[(2,4-dimethoxyphenyl)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)	3.89	0.17	-7.79	0	4	0	40	385.51	5	↓ MOL2 SDF SMILES Flexibase

12032499

Analogs

12032498
4749355

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2,4-dimethoxyphenyl)methylene]-3-[(1R)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-[(2,4-dimethoxyphenyl)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)	3.89	0.4	-8.35	0	4	0	40	385.51	5	↓ MOL2 SDF SMILES Flexibase

12032502

Analogs

18102598
2677958
2677960

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-allyloxyphenyl)methylene]-3-[(1S)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-[(4-allyloxyphenyl)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)	4.55	0.41	-8.58	0	3	0	31	381.522	6	↓ MOL2 SDF SMILES Flexibase

12032504

Analogs

16676508
33406378
33406379
4836763

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-hydroxy-3-methoxy-phenyl)methylene]-3-[(1S)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-[(4-hydroxy-3-methoxy-phe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	-2.07	-11.93	1	4	0	51	371.483	4	↓ MOL2 SDF SMILES Flexibase

12032505

Analogs

12032506
4749366

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2-methoxyphenyl)methylene]-3-[(1S)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-[(2-methoxyphenyl)methyle…

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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	0.15	-7.41	0	3	0	31	355.484	4	↓ MOL2 SDF SMILES Flexibase

12032506

Analogs

12032505
4749366

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2-methoxyphenyl)methylene]-3-[(1R)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-[(2-methoxyphenyl)methyle…

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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	0.36	-7.72	0	3	0	31	355.484	4	↓ MOL2 SDF SMILES Flexibase

12032507

Analogs

12032508
5371039
5371043

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2,3-dimethoxyphenyl)methylene]-3-[(1S)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-[(2,3-dimethoxyphenyl)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)	3.67	0.83	-9.41	0	4	0	40	385.51	5	↓ MOL2 SDF SMILES Flexibase

12032508

Analogs

5371039
5371043

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2,3-dimethoxyphenyl)methylene]-3-[(1R)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-[(2,3-dimethoxyphenyl)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)	3.67	0.83	-8.27	0	4	0	40	385.51	5	↓ MOL2 SDF SMILES Flexibase

12032509

Analogs

12032510
4749374

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2,5-dimethoxyphenyl)methylene]-3-[(1S)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-[(2,5-dimethoxyphenyl)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)	3.89	0.04	-9.09	0	4	0	40	385.51	5	↓ MOL2 SDF SMILES Flexibase

12032510

Analogs

12032509
4749374

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2,5-dimethoxyphenyl)methylene]-3-[(1R)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-[(2,5-dimethoxyphenyl)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)	3.89	0.36	-9.87	0	4	0	40	385.51	5	↓ MOL2 SDF SMILES Flexibase

12032581

Analogs

12032582
16930032
16930036
16930040
16930044

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5Z)-5-[(4-ethylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic (2R)-2-[(5Z)-5-[(4-ethylphenyl)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)	3.64	0.83	-58.75	0	4	-1	62	382.486	5	↓ MOL2 SDF SMILES Flexibase

12032582

Analogs

16930032
16930036
16930040
16930044
4425570

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5Z)-5-[(4-ethylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic (2S)-2-[(5Z)-5-[(4-ethylphenyl)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)	3.64	0.46	-59.02	0	4	-1	62	382.486	5	↓ MOL2 SDF SMILES Flexibase

12032583

Analogs

12032584
4425599
4425601

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5Z)-5-[(3-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic (2R)-2-[(5Z)-5-[(3-methoxyphenyl…

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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)	2.75	-0.36	-61.09	0	5	-1	71	384.458	5	↓ MOL2 SDF SMILES Flexibase

12032584

Analogs

4425599
4425601

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Popular Name: (2S)-2-[(5Z)-5-[(3-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic (2S)-2-[(5Z)-5-[(3-methoxyphenyl…

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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)	2.75	0.36	-60.73	0	5	-1	71	384.458	5	↓ MOL2 SDF SMILES Flexibase

12032586

Analogs

12032587
4514822

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Popular Name: (2R)-2-[(5Z)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic (2R)-2-[(5Z)-5-[(2-fluorophenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	0.66	-59.61	0	4	-1	62	372.422	4	↓ MOL2 SDF SMILES Flexibase

12032587

Analogs

4514822

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Popular Name: (2S)-2-[(5Z)-5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic (2S)-2-[(5Z)-5-[(2-fluorophenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	0.39	-59.48	0	4	-1	62	372.422	4	↓ MOL2 SDF SMILES Flexibase

12032588

Analogs

12032589
35648741
35648743
4425553
4425555

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Popular Name: (2R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic (2R)-2-[(5Z)-5-[(2,6-dichlorophe…

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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)	3.98	-0.56	-57.67	0	4	-1	62	423.322	4	↓ MOL2 SDF SMILES Flexibase

12032589

Analogs

35648741
35648743
4425553
4425555

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Popular Name: (2S)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic (2S)-2-[(5Z)-5-[(2,6-dichlorophe…

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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)	3.98	-0.55	-58.05	0	4	-1	62	423.322	4	↓ MOL2 SDF SMILES Flexibase

12032590

Analogs

12032591
40936234
40936236
4425557
4425560

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Popular Name: (2R)-2-[(5Z)-5-[(4-isopropylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic (2R)-2-[(5Z)-5-[(4-isopropylphen…

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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)	4.23	1.15	-58.58	0	4	-1	62	396.513	5	↓ MOL2 SDF SMILES Flexibase

12032591

Analogs

40936234
40936236
4425557
4425560

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Popular Name: (2S)-2-[(5Z)-5-[(4-isopropylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic (2S)-2-[(5Z)-5-[(4-isopropylphen…

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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)	4.23	0.78	-58.84	0	4	-1	62	396.513	5	↓ MOL2 SDF SMILES Flexibase

12032593

Analogs

12032594
4514829

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Popular Name: (2R)-2-[(5Z)-5-[(2-chloro-6-fluoro-phenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-aceti (2R)-2-[(5Z)-5-[(2-chloro-6-fluo…

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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)	3.47	0.16	-60.43	0	4	-1	62	406.867	4	↓ MOL2 SDF SMILES Flexibase

12032594

Analogs

4514829

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5Z)-5-[(2-chloro-6-fluoro-phenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-phenyl-aceti (2S)-2-[(5Z)-5-[(2-chloro-6-fluo…

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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)	3.47	0.33	-58.76	0	4	-1	62	406.867	4	↓ MOL2 SDF SMILES Flexibase

1786969

Analogs

1164204

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Popular Name: (5Z)-3-benzyl-5-(2-fluorobenzylidene)-2-thioxo-thiazolidin-4-one (5Z)-3-benzyl-5-(2-fluorobenzyli…

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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	0.5	-7.17	0	2	0	22	329.421	3	↓ MOL2 SDF SMILES Flexibase

1787852

Analogs

5214081
5214084
5214088
16692925
16692928

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Popular Name: (3S)-3-[(5Z)-5-(3-hydroxybenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionate (3S)-3-[(5Z)-5-(3-hydroxybenzyli…

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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)	2.49	-1.52	-59.09	1	5	-1	82	384.458	5	↓ MOL2 SDF SMILES Flexibase

2798518

Analogs

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Popular Name: (5E)-5-(4-isopropoxy-3-methoxy-benzylidene)-3-[(1S)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-(4-isopropoxy-3-methoxy-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)	4.24	12.64	-11.29	0	4	0	40	413.564	6	↓ MOL2 SDF SMILES Flexibase

2798520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-(4-isopropoxy-3-methoxy-benzylidene)-3-[(1R)-1-phenylethyl]-2-thioxo-thiazolidin-4-one (5E)-5-(4-isopropoxy-3-methoxy-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)	4.24	12.63	-11.03	0	4	0	40	413.564	6	↓ MOL2 SDF SMILES Flexibase

2801371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-3-benzyl-5-(2,4-dichlorobenzylidene)-2-thioxo-thiazolidin-4-one (5Z)-3-benzyl-5-(2,4-dichloroben…

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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)	4.77	-0.5	-5.31	0	2	0	22	380.321	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 18811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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