ZINC 12

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ZINC Item

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20893486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chloro-4-nitro-phenoxy)-N-[2-[(5Z)-5-[(2-chlorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]eth 2-(2-chloro-4-nitro-phenoxy)-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)	3.53	9.86	-24.07	1	9	0	123	496.328	8	↓ MOL2 SDF SMILES Flexibase

20897128

Analogs

23038556

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-benzylidene-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-(2-bromo-4-fluoro-phenoxy)acetamide 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)	3.24	8.88	-21.86	1	6	0	77	479.327	7	↓ MOL2 SDF SMILES Flexibase

13014292

Analogs

3355519

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-acetylphenoxy)-N-[2-[(5Z)-5-[(2-chlorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]acetam 2-(4-acetylphenoxy)-N-[2-[(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)	2.87	9.13	-22.76	1	7	0	94	458.923	8	↓ MOL2 SDF SMILES Flexibase

23030106

Analogs

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Popular Name: 2-(4-bromo-2-fluoro-phenoxy)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]eth 2-(4-bromo-2-fluoro-phenoxy)-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)	3.40	8.93	-23.61	1	6	0	77	497.317	7	↓ MOL2 SDF SMILES Flexibase

23030110

Analogs

3537701

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-[(4-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-(2-nitrophenoxy)acetami 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)	2.41	9.4	-32.42	1	9	0	123	445.428	8	↓ MOL2 SDF SMILES Flexibase

23038537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-bromophenoxy)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]acetami 2-(3-bromophenoxy)-N-[2-[(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)	3.29	8.86	-18.9	1	6	0	77	479.327	7	↓ MOL2 SDF SMILES Flexibase

23038548

Analogs

3542632

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Popular Name: 2-(2,5-dimethylphenoxy)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]ac 2-(2,5-dimethylphenoxy)-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)	3.33	9.63	-20.12	1	6	0	77	428.485	7	↓ MOL2 SDF SMILES Flexibase

23038549

Analogs

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Popular Name: 2-(3,4-dimethylphenoxy)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]ac 2-(3,4-dimethylphenoxy)-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)	3.33	9.58	-20.81	1	6	0	77	428.485	7	↓ MOL2 SDF SMILES Flexibase

23038556

Analogs

20897128

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-bromo-4-fluoro-phenoxy)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]eth 2-(2-bromo-4-fluoro-phenoxy)-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)	3.40	8.95	-22.49	1	6	0	77	497.317	7	↓ MOL2 SDF SMILES Flexibase

23038718

Analogs

15994932
15995003

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-3-yl]ethyl]-2-phenoxy-acetamid N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-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)	1.97	7.46	-24.05	1	9	0	105	472.519	10	↓ MOL2 SDF SMILES Flexibase

23038725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-3-yl]ethyl]-2-(3-fluorophenoxy N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-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)	2.11	7.53	-22.75	1	9	0	105	490.509	10	↓ MOL2 SDF SMILES Flexibase

23038754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-3-yl]ethyl]-2-(4-fluorophenoxy N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-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)	2.13	7.53	-24.24	1	9	0	105	490.509	10	↓ MOL2 SDF SMILES Flexibase

14244574

Analogs

16708994

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-acetyl-2-methoxy-phenoxy)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]e 2-(4-acetyl-2-methoxy-phenoxy)-N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	8.83	-26.48	1	8	0	104	488.949	9	↓ MOL2 SDF SMILES Flexibase

14255267

Analogs

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Popular Name: 2-(3-chlorophenoxy)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]aceta 2-(3-chlorophenoxy)-N-[2-[(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)	3.05	8	-17.2	1	7	0	87	446.912	8	↓ MOL2 SDF SMILES Flexibase

14255273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-[(2-chlorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)acetami N-[2-[(5Z)-5-[(2-chlorophenyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	9.05	-25.08	1	7	0	101	441.896	7	↓ MOL2 SDF SMILES Flexibase

14558670

Analogs

26364523

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethylamino]-2-oxo-ethoxy]benz 2-[2-[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)	1.77	6.05	-28.79	3	8	0	121	443.456	8	↓ MOL2 SDF SMILES Flexibase

14558884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-acetyl-4-chloro-phenoxy)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]et 2-(2-acetyl-4-chloro-phenoxy)-N-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	10.17	-24.65	1	7	0	94	476.913	8	↓ MOL2 SDF SMILES Flexibase

14562448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethyl)phe 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)	3.35	9.25	-17.6	1	6	0	77	468.428	8	↓ MOL2 SDF SMILES Flexibase

14562918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-(2-methoxy-5-nitro-phen 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)	2.00	8.68	-20.64	1	10	0	132	475.454	9	↓ MOL2 SDF SMILES Flexibase

14562982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-(4-formylphenoxy)acetam 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)	2.24	8	-20.25	1	7	0	94	428.441	8	↓ MOL2 SDF SMILES Flexibase

14562986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-(2-formylphenoxy)acetam 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)	2.20	8.99	-25.42	1	7	0	94	428.441	8	↓ MOL2 SDF SMILES Flexibase

14563149

Analogs

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Popular Name: 2-(3-bromophenoxy)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]acetami 2-(3-bromophenoxy)-N-[2-[(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)	3.24	8.87	-15.94	1	6	0	77	479.327	7	↓ MOL2 SDF SMILES Flexibase

14563466

Analogs

14567328

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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)	2.63	8.91	-21.04	1	8	0	104	458.467	9	↓ MOL2 SDF SMILES Flexibase

14563898

Analogs

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Popular Name: N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-(2-formyl-4-methoxy-phe 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)	2.23	7.31	-22.45	1	8	0	104	458.467	9	↓ MOL2 SDF SMILES Flexibase

14567315

Analogs

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Popular Name: 2-(2,6-dichlorophenoxy)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]ac 2-(2,6-dichlorophenoxy)-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)	3.71	9.46	-16.97	1	6	0	77	469.321	7	↓ MOL2 SDF SMILES Flexibase

14567328

Analogs

14563466

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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	9.84	-20.74	1	8	0	104	472.494	10	↓ MOL2 SDF SMILES Flexibase

14569168

Analogs

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Popular Name: 2-(4-chloro-2-nitro-phenoxy)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]eth 2-(4-chloro-2-nitro-phenoxy)-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)	3.02	9.93	-26.66	1	9	0	123	479.873	8	↓ MOL2 SDF SMILES Flexibase

14569226

Analogs

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Popular Name: 2-(4-cyano-2-ethoxy-phenoxy)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]eth 2-(4-cyano-2-ethoxy-phenoxy)-N-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	9.33	-22.8	1	8	0	110	469.494	9	↓ MOL2 SDF SMILES Flexibase

49313054

Analogs

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Popular Name: N-[2-[(5E)-5-[(4-chlorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-(2-methylphenoxy)acetam N-[2-[(5E)-5-[(4-chlorophenyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	9.77	-17.44	1	6	0	77	430.913	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 78320
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 = 78320 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=78320&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": "78320"        

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations