ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35624067

Analogs

16905819

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoic 2-[(E)-[3-(2-methoxyphenyl)-4-ox…

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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)	2.91	10.52	-48.87	0	5	-1	71	370.431	4	↓ MOL2 SDF SMILES Flexibase

35624298

Analogs

16905823

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[3-[4-(diethylamino)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoic 2-[(E)-[3-[4-(diethylamino)pheny…

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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	13.37	-46.51	0	5	-1	65	411.528	6	↓ MOL2 SDF SMILES Flexibase

36160078

Analogs

36352109
40859620
13344989

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)	2.79	9.56	-19.39	1	9	0	124	446.462	6	↓ MOL2 SDF SMILES Flexibase

12032274

Analogs

5201189

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzaldehyde 4-[(Z)-[3-(4-methoxyphenyl)-4-ox…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q965D5_PLAFA	Q965D5	Enoyl-acyl-carrier Protein Reductase, Plafa	1500	0.34	Binding ≤ 10μM

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)	3.01	0.34	-14.17	0	4	0	48	355.44	4	↓ MOL2 SDF SMILES Flexibase

12032467

Analogs

12447479
1086525

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-benzylidene-3-(m-tolyl)-2-thioxo-thiazolidin-4-one (5E)-5-benzylidene-3-(m-tolyl)-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	0.02	-10.56	0	2	0	22	311.431	2	↓ MOL2 SDF SMILES Flexibase

12032492

Analogs

2307797

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2,5-dimethoxyphenyl)methylene]-3-(2,4-dimethylphenyl)-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)	4.25	0.75	-11.99	0	4	0	40	385.51	4	↓ MOL2 SDF SMILES Flexibase

12032493

Analogs

5066519

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2,3-dimethoxyphenyl)methylene]-3-(2,4-dimethylphenyl)-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)	4.02	1.2	-11.19	0	4	0	40	385.51	4	↓ MOL2 SDF SMILES Flexibase

12032494

Analogs

5093477

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Popular Name: (5E)-3-(3,4-dichlorophenyl)-5-[(3-fluorophenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-3-(3,4-dichlorophenyl)-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)	4.80	0.14	-8.48	0	2	0	22	384.284	2	↓ MOL2 SDF SMILES Flexibase

12032577

Analogs

13058311
4341270
5642315

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5Z)-5-[(4-isopropylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic 4-[(5Z)-5-[(4-isopropylphenyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	0.31	-54.68	0	4	-1	62	382.486	4	↓ MOL2 SDF SMILES Flexibase

12032578

Analogs

13058309
16932833
5374188
5374189

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5Z)-5-[(2-chlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic 4-[(5Z)-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)	3.71	-0.66	-53.72	0	4	-1	62	374.85	3	↓ MOL2 SDF SMILES Flexibase

12032579

Analogs

39861750
39861781
5371231

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5Z)-5-[(4-hydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic 3-[(5Z)-5-[(4-hydroxyphenyl)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)	2.79	-2.42	-61.14	1	5	-1	82	356.404	3	↓ MOL2 SDF SMILES Flexibase

12032580

Analogs

39861750
39861767
39861775
39861776
5371325

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5Z)-5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic 3-[(5Z)-5-[(4-methoxyphenyl)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)	3.32	-0.44	-60.52	0	5	-1	71	370.431	4	↓ MOL2 SDF SMILES Flexibase

12032585

Analogs

13058526
39861779
5371309
5371313

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5Z)-5-[(3-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic 3-[(5Z)-5-[(3-methoxyphenyl)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)	3.30	-0.47	-60.82	0	5	-1	71	370.431	4	↓ MOL2 SDF SMILES Flexibase

12032592

Analogs

17373796
4341278
5642324
967156

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5Z)-5-[(4-isopropylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic 3-[(5Z)-5-[(4-isopropylphenyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.78	0.28	-59	0	4	-1	62	382.486	4	↓ MOL2 SDF SMILES Flexibase

36329729

Analogs

9188714

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-3-(4-methoxyphenyl)-5-(m-tolylmethylene)-2-thioxo-thiazolidin-4-one (5E)-3-(4-methoxyphenyl)-5-(m-to…

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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)	3.65	10.63	-10.44	0	3	0	31	341.457	3	↓ MOL2 SDF SMILES Flexibase

12401718

Analogs

15011900
34913839
1252239

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-isopropylphenyl)methylene]-3-phenyl-2-thioxo-thiazolidin-4-one (5Z)-5-[(4-isopropylphenyl)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)	4.68	0.73	-10.29	0	2	0	22	339.485	3	↓ MOL2 SDF SMILES Flexibase

13262469

Analogs

5371388

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5Z)-5-[(5-ethoxy-2-hydroxy-phenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic 3-[(5Z)-5-[(5-ethoxy-2-hydroxy-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)	3.61	7.39	-61.96	1	6	-1	92	400.457	5	↓ MOL2 SDF SMILES Flexibase

13269123

Analogs

7166675

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-4-oxo-2-thioxo-5-[[2-(trifluoromethoxy)phenyl]methylene]thiazolidin-3-yl]benzoic 4-[(5E)-4-oxo-2-thioxo-5-[[2-(tr…

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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)	4.00	10.16	-51.8	0	5	-1	71	424.401	5	↓ MOL2 SDF SMILES Flexibase

13269124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-4-oxo-2-thioxo-5-[[4-(trifluoromethylsulfanyl)phenyl]methylene]thiazolidin-3-yl]benzoic 4-[(5E)-4-oxo-2-thioxo-5-[[4-(tr…

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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)	7.06	11.74	-58.83	0	4	-1	62	440.469	5	↓ MOL2 SDF SMILES Flexibase

13269137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5E)-4-oxo-2-thioxo-5-[[4-(trifluoromethylsulfanyl)phenyl]methylene]thiazolidin-3-yl]benzoic 3-[(5E)-4-oxo-2-thioxo-5-[[4-(tr…

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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)	7.25	11.78	-59.21	0	4	-1	62	440.469	5	↓ MOL2 SDF SMILES Flexibase

13272810

Analogs

13058405

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5Z)-5-[(4-hydroxy-5-methoxy-2-nitro-phenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic 4-[(5Z)-5-[(4-hydroxy-5-methoxy-…

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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)	2.30	7.82	-55.37	1	9	-1	137	431.427	5	↓ MOL2 SDF SMILES Flexibase

13272811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5E)-4-oxo-2-thioxo-5-[[4-(trifluoromethoxy)phenyl]methylene]thiazolidin-3-yl]benzoic 4-[(5E)-4-oxo-2-thioxo-5-[[4-(tr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	10.06	-58.29	0	5	-1	71	424.401	5	↓ MOL2 SDF SMILES Flexibase

56851183

Analogs

39859241

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-3-phenyl-2-thioxo-5-[(2,3,4-trimethoxyphenyl)methylene]thiazolidin-4-one (5Z)-3-phenyl-2-thioxo-5-[(2,3,4…

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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)	3.00	9.62	-11.56	0	5	0	50	387.482	5	↓ MOL2 SDF SMILES Flexibase

59514496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(5-bromo-3-chloro-2-hydroxy-phenyl)methylene]-3-(3-chlorophenyl)-2-thioxo-thiazolidin-4-one (5E)-5-[(5-bromo-3-chloro-2-hydr…

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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	9.53	-10.68	1	3	0	42	461.189	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	10.3	-32.43	0	3	-1	45	460.181	2	↓ MOL2 SDF SMILES Flexibase

59815690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2S)-2-[4-[(E)-[3-[4-chloro-3-(t…

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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)	4.14	13.32	-59.4	0	6	-1	81	516.926	7	↓ MOL2 SDF SMILES Flexibase

59815696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2R)-2-[4-[(E)-[3-[4-chloro-3-(t…

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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)	4.14	13.3	-57.61	0	6	-1	81	516.926	7	↓ MOL2 SDF SMILES Flexibase

59815701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2S)-2-[4-[(E)-[3-[4-chloro-2-(t…

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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)	4.14	13.39	-58.75	0	6	-1	81	516.926	7	↓ MOL2 SDF SMILES Flexibase

59815706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2R)-2-[4-[(E)-[3-[4-chloro-2-(t…

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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)	4.14	13.45	-57.92	0	6	-1	81	516.926	7	↓ MOL2 SDF SMILES Flexibase

59815833

Analogs

16915002

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-eth 2-[4-[(E)-[3-[4-chloro-3-(triflu…

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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)	4.15	13.61	-58.07	0	6	-1	81	516.926	8	↓ MOL2 SDF SMILES Flexibase

59815838

Analogs

16915066

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-eth 2-[4-[(E)-[3-[4-chloro-2-(triflu…

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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)	4.15	13.71	-58.16	0	6	-1	81	516.926	8	↓ MOL2 SDF SMILES Flexibase

59815891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2S)-2-[4-[(E)-[3-[4-chloro-3-(t…

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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	14.17	-59.84	0	6	-1	81	530.953	8	↓ MOL2 SDF SMILES Flexibase

59815896

Analogs

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Popular Name: (2R)-2-[4-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2R)-2-[4-[(E)-[3-[4-chloro-3-(t…

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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	14.14	-57.96	0	6	-1	81	530.953	8	↓ MOL2 SDF SMILES Flexibase

59815900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2S)-2-[4-[(E)-[3-[4-chloro-2-(t…

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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	14.29	-59.05	0	6	-1	81	530.953	8	↓ MOL2 SDF SMILES Flexibase

59815911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2R)-2-[4-[(E)-[3-[4-chloro-2-(t…

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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	14.31	-58.16	0	6	-1	81	530.953	8	↓ MOL2 SDF SMILES Flexibase

59816028

Analogs

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Popular Name: (2S)-2-[4-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2S)-2-[4-[(E)-[3-[4-chloro-3-(t…

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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)	5.01	15.04	-62.89	0	6	-1	81	544.98	9	↓ MOL2 SDF SMILES Flexibase

59816033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2R)-2-[4-[(E)-[3-[4-chloro-3-(t…

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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)	5.01	15.06	-57.38	0	6	-1	81	544.98	9	↓ MOL2 SDF SMILES Flexibase

59816038

Analogs

16912495
16912492

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(E)-[3-(2-bromophenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]buta (2S)-2-[4-[(E)-[3-(2-bromophenyl…

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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)	4.27	14.6	-63.54	0	6	-1	81	521.434	8	↓ MOL2 SDF SMILES Flexibase

59816044

Analogs

16912495
16912492

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-(2-bromophenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]buta (2R)-2-[4-[(E)-[3-(2-bromophenyl…

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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)	4.27	14.55	-60.52	0	6	-1	81	521.434	8	↓ MOL2 SDF SMILES Flexibase

59816047

Analogs

16912500
16912497

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]buta (2S)-2-[4-[(E)-[3-(3-bromophenyl…

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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	14.23	-63	0	6	-1	81	521.434	8	↓ MOL2 SDF SMILES Flexibase

59816054

Analogs

16912500
16912497

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]buta (2R)-2-[4-[(E)-[3-(3-bromophenyl…

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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	14.27	-58.3	0	6	-1	81	521.434	8	↓ MOL2 SDF SMILES Flexibase

59816059

Analogs

16912505
16912503

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(E)-[3-(4-bromophenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]buta (2S)-2-[4-[(E)-[3-(4-bromophenyl…

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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)	4.11	14.24	-61.3	0	6	-1	81	521.434	8	↓ MOL2 SDF SMILES Flexibase

59816061

Analogs

16912505
16912503

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-(4-bromophenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]buta (2R)-2-[4-[(E)-[3-(4-bromophenyl…

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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)	4.11	14.27	-57.61	0	6	-1	81	521.434	8	↓ MOL2 SDF SMILES Flexibase

59816067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2S)-2-[4-[(E)-[3-[4-chloro-2-(t…

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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)	5.01	15.18	-62.49	0	6	-1	81	544.98	9	↓ MOL2 SDF SMILES Flexibase

59816071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]- (2R)-2-[4-[(E)-[3-[4-chloro-2-(t…

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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)	5.01	15.14	-59.94	0	6	-1	81	544.98	9	↓ MOL2 SDF SMILES Flexibase

59816239

Analogs

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Popular Name: 3-[4-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-eth 3-[4-[(E)-[3-[4-chloro-3-(triflu…

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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	13.89	-53.73	0	6	-1	81	530.953	9	↓ MOL2 SDF SMILES Flexibase

59816244

Analogs

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Popular Name: 3-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-eth 3-[4-[(E)-[3-[4-chloro-2-(triflu…

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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	13.99	-55.02	0	6	-1	81	530.953	9	↓ MOL2 SDF SMILES Flexibase

14008769

Analogs

9233843

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-hydroxy-3-iodo-phenyl)methylene]-3-phenyl-2-thioxo-thiazolidin-4-one (5Z)-5-[(4-hydroxy-3-iodo-phenyl…

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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	8.59	-11.05	1	3	0	42	439.299	2	↓ MOL2 SDF SMILES Flexibase

1786095

Analogs

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Popular Name: (5E)-5-(4-allyloxybenzylidene)-3-(2-bromophenyl)-2-thioxo-thiazolidin-4-one (5E)-5-(4-allyloxybenzylidene)-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	12.42	-13.06	0	3	0	31	432.364	5	↓ MOL2 SDF SMILES Flexibase

1786097

Analogs

16909559

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-(4-allyloxybenzylidene)-3-(2-bromophenyl)-2-thioxo-thiazolidin-4-one (5Z)-5-(4-allyloxybenzylidene)-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	0.05	-12.2	0	3	0	31	432.364	5	↓ MOL2 SDF SMILES Flexibase

1786550

Analogs

5372123
6090603
39859243
39868014
39868044

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-(4-allyloxybenzylidene)-3-(4-hydroxyphenyl)-2-thioxo-thiazolidin-4-one (5E)-5-(4-allyloxybenzylidene)-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)	3.39	-1.81	-12.08	1	4	0	51	369.467	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18789
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 = 18789 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18789&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": "18789"        

    });
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