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ZINC Item

Suppliers, Protomers, & Similar Substances

5778627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-(2,4-dioxothiazolidin-5-ylidene)acetyl]pyridine-4-carbohydrazide N'-[2-(2,4-dioxothiazolidin-5-yl…

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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)	-1.50	-1.2	-12.52	3	8	0	121	292.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.32	-0.88	-42.38	2	8	-1	127	291.268	3	↓ MOL2 SDF SMILES Flexibase

5781466

Analogs

981850

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-5-[(2-methyl-4-morpholino-phenyl)methylene]thiazolidine-2,4-dione 3-ethyl-5-[(2-methyl-4-morpholin…

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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)	2.25	-2.24	-7.76	0	5	0	51	332.425	3	↓ MOL2 SDF SMILES Flexibase

6878821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(2,6-dichlorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)-acetamid 2-[5-[(2,6-dichlorophenyl)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)	1.81	7.67	-46.15	2	7	1	76	430.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	5.32	-14.17	1	7	0	75	429.329	4	↓ MOL2 SDF SMILES Flexibase

40024445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-[(2S)-2-methylmorpholin N-[2-[(5Z)-5-[(2-fluorophenyl)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)	1.51	4.11	-14.07	1	7	0	81	407.467	6	↓ MOL2 SDF SMILES Flexibase

29145473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(2-thienylmethylene)thiazolidine-2,4-dione (5Z)-3-[(3-isopropyl-1,2,4-oxadi…

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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)	2.18	5.17	-10.42	0	6	0	78	335.41	4	↓ MOL2 SDF SMILES Flexibase

35624562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-3-(4-hydroxyphenyl)-5-[(5-methyl-2-furyl)methylene]thiazolidine-2,4-dione (5E)-3-(4-hydroxyphenyl)-5-[(5-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)	1.82	6.28	-12.83	1	5	0	72	301.323	2	↓ MOL2 SDF SMILES Flexibase

46671761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(benzimidazol-1-yl)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylene)-2,4-dioxo-thiazolidin-3-yl]e (2S)-2-(benzimidazol-1-yl)-N-[2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	8.1	-22.19	1	9	0	104	464.503	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	8.58	-38.21	2	9	1	106	465.511	6	↓ MOL2 SDF SMILES Flexibase

46671763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(benzimidazol-1-yl)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylene)-2,4-dioxo-thiazolidin-3-yl]e (2R)-2-(benzimidazol-1-yl)-N-[2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	8.1	-22.16	1	9	0	104	464.503	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	8.58	-37.87	2	9	1	106	465.511	6	↓ MOL2 SDF SMILES Flexibase

35638327

Analogs

34696000
4194379

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)	1.41	6.88	-10.57	0	5	0	65	277.301	4	↓ MOL2 SDF SMILES Flexibase

20119222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5-bromo-1H-indol-3-yl)methylene]-3-sec-butyl-1,3-thiazolidine-2,4-dione 5-[(5-bromo-1H-indol-3-yl)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)	3.73	8.75	-8.13	1	4	0	55	379.279	3	↓ MOL2 SDF SMILES Flexibase

20119224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5-bromo-1H-indol-3-yl)methylene]-3-sec-butyl-1,3-thiazolidine-2,4-dione 5-[(5-bromo-1H-indol-3-yl)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)	3.73	8.75	-8.13	1	4	0	55	379.279	3	↓ MOL2 SDF SMILES Flexibase

52891805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-thienylmethylene)thiazolidine-2,4-dione (5E)-3-[(5-ethyl-1,2,4-oxadiazol…

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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)	1.70	4.78	-11.19	0	6	0	78	321.383	4	↓ MOL2 SDF SMILES Flexibase

52891806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-thienylmethylene)thiazolidine-2,4-dione (5Z)-3-[(5-ethyl-1,2,4-oxadiazol…

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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)	1.70	4.61	-11.97	0	6	0	78	321.383	4	↓ MOL2 SDF SMILES Flexibase

52919459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-3-(2-aminoethyl)-5-[(4-propoxyphenyl)methylene]thiazolidine-2,4-dione (5Z)-3-(2-aminoethyl)-5-[(4-prop…

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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)	1.29	4.55	-45.72	3	5	1	76	307.395	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	4.16	-7.75	2	5	0	74	306.387	6	↓ MOL2 SDF SMILES Flexibase

52920914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-3-(2-aminoethyl)-5-[(3-propoxyphenyl)methylene]thiazolidine-2,4-dione (5Z)-3-(2-aminoethyl)-5-[(3-prop…

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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)	1.27	4.54	-46.15	3	5	1	76	307.395	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	4.14	-8.89	2	5	0	74	306.387	6	↓ MOL2 SDF SMILES Flexibase

52952339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5E)-2,4-dioxo-5-(2-thienylmethylene)thiazolidin-3-yl]-N-(5-methylisoxazol-3-yl)propanamide 3-[(5E)-2,4-dioxo-5-(2-thienylme…

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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)	1.35	6.42	-12.12	1	7	0	94	363.42	5	↓ MOL2 SDF SMILES Flexibase

53297914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[3-[(3-cyanophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]meth 4-[[4-[(Z)-[3-[(3-cyanophenyl)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)	4.03	13.32	-59.8	0	8	-1	121	499.524	8	↓ MOL2 SDF SMILES Flexibase

53297994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]met 4-[[4-[(Z)-[3-[(4-chlorophenyl)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)	4.97	13.46	-56.02	0	7	-1	98	508.959	8	↓ MOL2 SDF SMILES Flexibase

53297996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[3-[(3-chlorophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]met 4-[[4-[(Z)-[3-[(3-chlorophenyl)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)	4.95	13.45	-56.96	0	7	-1	98	508.959	8	↓ MOL2 SDF SMILES Flexibase

53298032

Analogs

8438953

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-(3-benzyl-2,4-dioxo-thiazolidin-5-ylidene)methyl]-2-methoxy-phenoxy]methyl]benzoic 4-[[4-[(Z)-(3-benzyl-2,4-dioxo-t…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ENPP2-1-E	Autotaxin (cluster #1 Of 2), Eukaryotic	Eukaryotes	2900	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ENPP2_HUMAN	Q13822	Autotaxin, Human	248	0.27	Binding ≤ 1μM
ENPP2_HUMAN	Q13822	Autotaxin, Human	248	0.27	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)	4.30	12.94	-56.67	0	7	-1	98	474.514	8	↓ MOL2 SDF SMILES Flexibase

53298036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-methoxy-4-[(Z)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]methy 4-[[2-methoxy-4-[(Z)-[3-[(4-nitr…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ENPP2-1-E	Autotaxin (cluster #1 Of 2), Eukaryotic	Eukaryotes	442	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ENPP2_HUMAN	Q13822	Autotaxin, Human	442	0.24	Binding ≤ 1μM
ENPP2_HUMAN	Q13822	Autotaxin, Human	442	0.24	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)	4.26	13.65	-58.9	0	10	-1	143	519.511	9	↓ MOL2 SDF SMILES Flexibase

53298259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]met 4-[[4-[(Z)-[3-[(3-fluorophenyl)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)	4.44	13.01	-57.61	0	7	-1	98	492.504	8	↓ MOL2 SDF SMILES Flexibase

53298284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]meth 4-[[4-[(Z)-[3-[(2-cyanophenyl)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)	4.00	13.68	-60.13	0	8	-1	121	499.524	8	↓ MOL2 SDF SMILES Flexibase

53298290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[2,4-dioxo-3-(2-pyridylmethyl)thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]methyl]benz 4-[[4-[(Z)-[2,4-dioxo-3-(2-pyrid…

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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)	3.13	11.12	-59.06	0	8	-1	111	475.502	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	11.56	-76.75	1	8	0	112	476.51	8	↓ MOL2 SDF SMILES Flexibase

53298344

Analogs

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Popular Name: 4-[[2-methoxy-4-[(Z)-[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phe 4-[[2-methoxy-4-[(Z)-[3-[(3-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)	4.44	13.57	-61.72	0	9	-1	124	532.55	10	↓ MOL2 SDF SMILES Flexibase

53298462

Analogs

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Popular Name: 4-[[2-methoxy-4-[(Z)-[3-[(3-methoxyphenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]met 4-[[2-methoxy-4-[(Z)-[3-[(3-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)	4.33	12.24	-58.76	0	8	-1	107	504.54	9	↓ MOL2 SDF SMILES Flexibase

53298464

Analogs

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Popular Name: 4-[[4-[(Z)-[3-[2-(4-chlorophenyl)-2-oxo-ethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phe 4-[[4-[(Z)-[3-[2-(4-chlorophenyl…

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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	13.6	-61.64	0	8	-1	115	536.969	9	↓ MOL2 SDF SMILES Flexibase

53298656

Analogs

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Popular Name: 4-[[4-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiazolidin-5-ylidene]methyl]-2-methoxy-p 4-[[4-[(Z)-[2,4-dioxo-3-[[4-(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)	5.19	13.94	-56.5	0	7	-1	98	542.511	9	↓ MOL2 SDF SMILES Flexibase

53298671

Analogs

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Popular Name: 4-[[4-[(Z)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]met 4-[[4-[(Z)-[3-[(2-chlorophenyl)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)	4.93	13.26	-57.25	0	7	-1	98	508.959	8	↓ MOL2 SDF SMILES Flexibase

53312464

Analogs

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Popular Name: 4-[[4-[(Z)-[3-[(4-tert-butylphenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy 4-[[4-[(Z)-[3-[(4-tert-butylphen…

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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)	6.00	15.26	-56.25	0	7	-1	98	530.622	9	↓ MOL2 SDF SMILES Flexibase

53312503

Analogs

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Popular Name: 4-[[4-[(Z)-[3-[2-(1,3-dioxoisoindolin-2-yl)ethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy- 4-[[4-[(Z)-[3-[2-(1,3-dioxoisoin…

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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)	3.92	12.54	-64.48	0	10	-1	137	557.56	9	↓ MOL2 SDF SMILES Flexibase

53312757

Analogs

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Popular Name: 4-[[2-methoxy-4-[(Z)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]methy 4-[[2-methoxy-4-[(Z)-[3-[(2-nitr…

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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	13.92	-61.54	0	10	-1	143	519.511	9	↓ MOL2 SDF SMILES Flexibase

53312853

Analogs

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Popular Name: 4-[[4-[(Z)-[2,4-dioxo-3-(3-pyridylmethyl)thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]methyl]benz 4-[[4-[(Z)-[2,4-dioxo-3-(3-pyrid…

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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	11.16	-58.3	0	8	-1	111	475.502	8	↓ MOL2 SDF SMILES Flexibase

11535735

Analogs

12942954
6325731

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-(2-pyridylmethylene)thiazolidine-2,4-dione (5E)-5-(2-pyridylmethylene)thiaz…

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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)	0.31	2.7	-9.48	1	4	0	63	206.226	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	2.37	-30.54	2	4	1	64	207.234	1	↓ MOL2 SDF SMILES Flexibase

53313568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[2,4-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]thiazolidin-5-ylidene]methyl]-2-methoxy 4-[[4-[(Z)-[2,4-dioxo-3-[(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)	4.83	13.16	-56.27	0	7	-1	98	564.464	8	↓ MOL2 SDF SMILES Flexibase

53313896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-benzyloxyphenyl)methylene]-3-[(4-nitrophenyl)methyl]thiazolidine-2,4-dione (5Z)-5-[(4-benzyloxyphenyl)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)	4.76	13.15	-10.99	0	7	0	94	446.484	7	↓ MOL2 SDF SMILES Flexibase

53314190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-methoxy-4-[(Z)-[3-(1-naphthylmethyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]methyl]ben 4-[[2-methoxy-4-[(Z)-[3-(1-napht…

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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)	5.46	15.57	-59.49	0	7	-1	98	524.574	8	↓ MOL2 SDF SMILES Flexibase

53314340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]meth 4-[[4-[(Z)-[3-[(4-bromophenyl)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)	5.11	13.56	-56	0	7	-1	98	553.41	8	↓ MOL2 SDF SMILES Flexibase

17982576

Analogs

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Popular Name: 2-(3,4-difluorophenyl)sulfanyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]e 2-(3,4-difluorophenyl)sulfanyl-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)	3.09	8.96	-17.54	1	5	0	68	452.479	7	↓ MOL2 SDF SMILES Flexibase

18946145

Analogs

30772424

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-[(4-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-3-(1-isobutyl-3,5-dimethy N-[2-[(5Z)-5-[(4-fluorophenyl)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)	3.09	9.83	-17.04	1	7	0	86	472.586	9	↓ MOL2 SDF SMILES Flexibase

18946148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-[(4-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-4-methyl-2-(3-thienyl)thi N-[2-[(5Z)-5-[(4-fluorophenyl)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)	3.43	8.2	-14.95	1	6	0	81	473.576	6	↓ MOL2 SDF SMILES Flexibase

18946711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-benzylidene-2,4-dioxo-thiazolidin-3-yl]ethyl]-4-methyl-2-(3-thienyl)thiazole-5-carboxam N-[2-[(5Z)-5-benzylidene-2,4-dio…

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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)	3.27	8.13	-14.34	1	6	0	81	455.586	6	↓ MOL2 SDF SMILES Flexibase

18946713

Analogs

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Popular Name: N-[2-[(5Z)-5-benzylidene-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)thiazole-4-carboxa N-[2-[(5Z)-5-benzylidene-2,4-dio…

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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)	3.10	7.69	-15.62	1	8	0	100	495.582	8	↓ MOL2 SDF SMILES Flexibase

18947291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-4-methyl-2-(3-thienyl)thi N-[2-[(5Z)-5-[(2-fluorophenyl)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)	3.38	8.21	-13.8	1	6	0	81	473.576	6	↓ MOL2 SDF SMILES Flexibase

18947418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylene)-2,4-dioxo-thiazolidin-3-yl]ethyl]-3-(1-isobutyl-3,5-dim N-[2-[(5Z)-5-(1,3-benzodioxol-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)	2.81	8.43	-18.09	1	9	0	104	498.605	9	↓ MOL2 SDF SMILES Flexibase

18947419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylene)-2,4-dioxo-thiazolidin-3-yl]ethyl]-4-methyl-2-(3-thienyl N-[2-[(5Z)-5-(1,3-benzodioxol-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)	3.16	6.8	-16.01	1	8	0	100	499.595	6	↓ MOL2 SDF SMILES Flexibase

11806112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-3-(1-methylene-3-oxo-isoindoli N-[2-[5-[(2-fluorophenyl)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)	2.66	-0.17	-20.2	1	7	0	90	465.506	7	↓ MOL2 SDF SMILES Flexibase

11806115

Analogs

3532304

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dioxoquinazolin-1-yl)-N-[2-[5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]ac 2-(2,4-dioxoquinazolin-1-yl)-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)	1.16	-2.43	-22.33	2	9	0	123	468.466	6	↓ MOL2 SDF SMILES Flexibase

11806140

Analogs

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Popular Name: 1-(5-cyano-2-pyridyl)-N-[2-[5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]piperidin 1-(5-cyano-2-pyridyl)-N-[2-[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)	2.13	8.68	-20.18	1	8	0	108	479.537	6	↓ MOL2 SDF SMILES Flexibase

11806163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-o N-[2-[5-[(2-fluorophenyl)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)	3.01	-1.66	-16.3	1	9	0	116	496.52	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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SQL Query Was

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