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ZINC Item

Suppliers, Protomers, & Similar Substances

20119447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(5-bromo-1H-indol-3-yl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(5-bromo-1H-indol-3-yl)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)	3.22	4.7	-43.42	1	3	-1	52	338.231	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	5.82	-11.88	2	3	0	49	339.239	1	↓ MOL2 SDF SMILES Flexibase

19989166

Analogs

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Popular Name: [2-ethoxy-5-[(Z)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]phenyl] [2-ethoxy-5-[(Z)-(4-oxo-2-thioxo…

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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)	4.45	10.16	-47.39	0	8	-1	117	443.482	7	↓ MOL2 SDF SMILES Flexibase

19995020

Analogs

1293644

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(6-methyl-2-morpholino-3-quinolyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(6-methyl-2-morpholino-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)	2.93	5.34	-39.6	0	5	-1	61	370.479	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	5.73	-50.64	1	5	0	63	371.487	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	6.44	-9.58	1	5	0	58	371.487	2	↓ MOL2 SDF SMILES Flexibase

20238634

Analogs

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Popular Name: (5Z)-5-[[5-(4-ethoxy-2-nitro-phenyl)-2-furyl]methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[[5-(4-ethoxy-2-nitro-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)	3.78	7.35	-61.21	0	7	-1	104	375.407	5	↓ MOL2 SDF SMILES Flexibase

22358306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[3-chloro-5-methoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]methylene]-2-thioxo-thiaz (5Z)-5-[[3-chloro-5-methoxy-4-[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)	5.29	8.7	-46.26	0	5	-1	64	488.916	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.83	9.8	-16.31	1	5	0	61	489.924	8	↓ MOL2 SDF SMILES Flexibase

22358337

Analogs

33749001

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[3-chloro-4-[2-(4-ethylphenoxy)ethoxy]-5-methoxy-phenyl]methylene]-2-thioxo-thiazolidin-4-on (5Z)-5-[[3-chloro-4-[2-(4-ethylp…

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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)	5.33	9.12	-44.48	0	5	-1	64	448.973	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.87	10.21	-14.78	1	5	0	61	449.981	8	↓ MOL2 SDF SMILES Flexibase

22358378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-methyl-phenyl]methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[[2-[2-(4-bromophenoxy)et…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.21	8.48	-47.03	0	4	-1	54	449.371	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.75	9.57	-11.88	1	4	0	51	450.379	6	↓ MOL2 SDF SMILES Flexibase

22358398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[2-[2-(4-chloro-3-methyl-phenoxy)ethoxy]-5-methyl-phenyl]methylene]-2-thioxo-thiazolidin-4-o (5Z)-5-[[2-[2-(4-chloro-3-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)	5.45	9	-47.22	0	4	-1	54	418.947	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	10.09	-12.01	1	4	0	51	419.955	6	↓ MOL2 SDF SMILES Flexibase

22358569

Analogs

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Popular Name: (5Z)-5-[[5-bromo-2-[(2-chloro-6-fluoro-phenyl)methoxy]phenyl]methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[[5-bromo-2-[(2-chloro-6-…

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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)	5.42	8.48	-43.34	0	3	-1	45	457.753	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.96	9.57	-9.46	1	3	0	42	458.761	4	↓ MOL2 SDF SMILES Flexibase

22364127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(3,4-dimethoxyphenyl)-4-[(Z)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoi 3-[3-(3,4-dimethoxyphenyl)-4-[(Z…

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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	5.19	-90.66	0	8	-2	112	417.468	7	↓ MOL2 SDF SMILES Flexibase

22364185

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.43	9.5	-39.32	0	3	-1	45	464.202	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.97	10.6	-11.52	1	3	0	42	465.21	4	↓ MOL2 SDF SMILES Flexibase

12402153

Analogs

16995778
16995781
17247620

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-trimethyl-(4-oxo-2-thioxo-thiazolidin-5-ylidene)-phenyl-BLAHone (E)-trimethyl-(4-oxo-2-thioxo-th…

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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)	5.02	10.41	-49.43	0	4	-1	58	419.551	1	↓ MOL2 SDF SMILES Flexibase

12403071

Analogs

12408760
39127360

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-2-mercapto-5-[(5-methyl-2-furyl)methylene]-1,3-thiazol-4(5H)-one (5E)-2-mercapto-5-[(5-methyl-2-f…

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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)	1.76	3.94	-47.45	0	3	-1	49	224.286	1	↓ MOL2 SDF SMILES Flexibase

13403856

Analogs

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Popular Name: 2-(3-imidazol-1-ylpropylamino)-9-methyl-3-[(Z)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]pyrido[2 2-(3-imidazol-1-ylpropylamino)-9…

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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)	1.66	9.14	-68.25	2	8	0	101	426.527	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	11.09	-45.95	3	8	1	98	427.535	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	8.63	-60.89	1	8	-1	100	425.519	6	↓ MOL2 SDF SMILES Flexibase

23042651

Analogs

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Popular Name: (5Z)-5-[[5-(3-nitrophenyl)-2-thienyl]methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[[5-(3-nitrophenyl)-2-thi…

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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)	4.04	7.32	-56.58	0	5	-1	82	347.422	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	8.4	-20.87	1	5	0	79	348.43	3	↓ MOL2 SDF SMILES Flexibase

13424041

Analogs

16732714
33763571
34990347
3652507

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methyl-2-(4-methylpiperazin-1-yl)-3-[(Z)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]pyrido[2,1-b 9-methyl-2-(4-methylpiperazin-1-…

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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)	1.84	8.33	-67.21	1	7	0	78	401.517	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	5.87	-55.16	0	7	-1	77	400.509	2	↓ MOL2 SDF SMILES Flexibase

13427046

Analogs

34990347
3652507

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethylamino)-9-methyl-3-[(Z)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]pyrido[2,1-b]py 2-(2-methoxyethylamino)-9-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)	1.69	4.35	-55.89	1	7	-1	92	375.455	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	6.01	-19.51	2	7	0	89	376.463	5	↓ MOL2 SDF SMILES Flexibase

13427250

Analogs

33763571

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-furylmethylamino)-7-methyl-3-[(Z)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]pyrido[2,1-b]pyr 2-(2-furylmethylamino)-7-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)	2.36	6.18	-56.7	1	7	-1	95	397.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	8.21	-15.15	2	7	0	92	398.469	4	↓ MOL2 SDF SMILES Flexibase

13427394

Analogs

33763571

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-furylmethylamino)-9-methyl-3-[(Z)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]pyrido[2,1-b]pyr 2-(2-furylmethylamino)-9-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)	2.36	6.41	-57.07	1	7	-1	95	397.461	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.36	6.28	-59.67	1	7	-1	95	397.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	8.2	-17.55	2	7	0	92	398.469	4	↓ MOL2 SDF SMILES Flexibase

13427396

Analogs

34990347
1255058

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Popular Name: 9-methyl-3-[(Z)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-[[(2S)-tetrahydrofuran-2-yl]methylam 9-methyl-3-[(Z)-(4-oxo-2-thioxo-…

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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)	2.08	5.57	-58.46	1	7	-1	92	401.493	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	7.59	-15.34	2	7	0	89	402.501	4	↓ MOL2 SDF SMILES Flexibase

13427398

Analogs

34990347
1255058

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methyl-3-[(Z)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-[[(2R)-tetrahydrofuran-2-yl]methylam 9-methyl-3-[(Z)-(4-oxo-2-thioxo-…

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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)	2.08	5.59	-58.53	1	7	-1	92	401.493	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	7.62	-15.37	2	7	0	89	402.501	4	↓ MOL2 SDF SMILES Flexibase

56663804

Analogs

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Popular Name: (5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(7-chloro-1,3-benzodioxo…

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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)	2.78	2.84	-40.4	0	4	-1	54	298.752	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	4.68	-12.34	1	4	0	51	299.76	1	↓ MOL2 SDF SMILES Flexibase

56664090

Analogs

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Popular Name: (5E)-5-[(3-ethoxy-4-propoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(3-ethoxy-4-propoxy-phen…

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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)	3.18	5.51	-41.29	0	4	-1	54	322.431	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	7.36	-10.91	1	4	0	51	323.439	6	↓ MOL2 SDF SMILES Flexibase

56664164

Analogs

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Popular Name: [2-ethoxy-4-[(Z)-(4-oxo-2-sulfanyl-thiazol-5-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(4-oxo-2-sulfan…

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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)	2.46	6.54	-44.82	0	5	-1	71	348.425	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	8.64	-12.85	1	5	0	68	349.433	6	↓ MOL2 SDF SMILES Flexibase

56665287

Analogs

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Popular Name: (5E)-5-(3H-benzothiophen-2-ylidene)-2-thioxo-thiazolidin-4-one (5E)-5-(3H-benzothiophen-2-ylide…

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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)	2.80	4.41	-43.06	0	2	-1	36	264.376	0	↓ MOL2 SDF SMILES Flexibase

56667697

Analogs

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Popular Name: N-[(Z,3Z)-3-(4-oxo-2-thioxo-thiazolidin-5-ylidene)prop-1-enyl]-N-phenyl-acetamide N-[(Z,3Z)-3-(4-oxo-2-thioxo-thia…

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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)	1.95	5.47	-48.74	0	4	-1	56	303.388	3	↓ MOL2 SDF SMILES Flexibase

56667701

Analogs

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Popular Name: N-[(E,3Z)-3-(4-oxo-2-thioxo-thiazolidin-5-ylidene)prop-1-enyl]-N-phenyl-acetamide N-[(E,3Z)-3-(4-oxo-2-thioxo-thia…

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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)	1.95	4.94	-54.61	0	4	-1	56	303.388	3	↓ MOL2 SDF SMILES Flexibase

56669467

Analogs

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Popular Name: (5Z)-5-[[2-methoxy-4-(1-piperidyl)phenyl]methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[[2-methoxy-4-(1-piperidy…

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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)	3.28	4.94	-47.91	0	4	-1	48	333.458	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	5.47	-67.99	1	4	0	50	334.466	3	↓ MOL2 SDF SMILES Flexibase

56672811

Analogs

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Popular Name: (5Z)-5-[(4-bromo-1,3-benzodioxol-5-yl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(4-bromo-1,3-benzodioxol…

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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	2.27	-39.58	0	4	-1	54	343.203	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	4.36	-8.21	1	4	0	51	344.211	1	↓ MOL2 SDF SMILES Flexibase

56677643

Analogs

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Popular Name: (5E)-5-(1-methoxy-2-oxo-indolin-3-ylidene)-2-thioxo-thiazolidin-4-one (5E)-5-(1-methoxy-2-oxo-indolin-…

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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)	2.08	4.78	-48.44	0	5	-1	67	291.333	1	↓ MOL2 SDF SMILES Flexibase

56681516

Analogs

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Popular Name: (5E)-5-[(3-chloro-4,5-dihydroxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(3-chloro-4,5-dihydroxy-…

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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)	2.15	-0.71	-41.43	2	4	-1	76	286.741	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	0.21	-92.33	1	4	-2	79	285.733	1	↓ MOL2 SDF SMILES Flexibase

56681525

Analogs

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Popular Name: (5Z)-5-[(3-allyl-5-ethoxy-4-hydroxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(3-allyl-5-ethoxy-4-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)	2.98	3.17	-43.06	1	4	-1	65	320.415	5	↓ MOL2 SDF SMILES Flexibase

56683672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3-chloro-5-isopropoxy-4-methoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(3-chloro-5-isopropoxy-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)	3.47	4.51	-41.53	0	4	-1	54	342.849	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	6.59	-10.2	1	4	0	51	343.857	4	↓ MOL2 SDF SMILES Flexibase

56683753

Analogs

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Popular Name: (5Z)-5-[(Z)-3-(2-chlorophenyl)prop-2-enylidene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(Z)-3-(2-chlorophenyl)pr…

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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)	3.49	5.02	-42.39	0	2	-1	36	280.781	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	7.11	-7.4	1	2	0	33	281.789	2	↓ MOL2 SDF SMILES Flexibase

56683754

Analogs

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Popular Name: (5Z)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(E)-3-(2-chlorophenyl)pr…

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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)	3.49	5.18	-43.71	0	2	-1	36	280.781	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	7.29	-8.37	1	2	0	33	281.789	2	↓ MOL2 SDF SMILES Flexibase

56683755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(Z)-3-(2-chlorophenyl)prop-2-enylidene]-2-thioxo-thiazolidin-4-one (5E)-5-[(Z)-3-(2-chlorophenyl)pr…

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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)	3.49	5.21	-41.84	0	2	-1	36	280.781	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	7.15	-7.38	1	2	0	33	281.789	2	↓ MOL2 SDF SMILES Flexibase

56686662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(Z)-3-(4-methoxyphenyl)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)	3.10	3.86	-49.52	0	3	-1	45	276.362	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	5.95	-10.11	1	3	0	42	277.37	3	↓ MOL2 SDF SMILES Flexibase

56686665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-2-thioxo-thiazolidin-4-one (5E)-5-[(Z)-3-(4-methoxyphenyl)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)	3.10	4.07	-45.85	0	3	-1	45	276.362	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	5.99	-8.9	1	3	0	42	277.37	3	↓ MOL2 SDF SMILES Flexibase

56688091

Analogs

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Popular Name: (5Z)-5-[(2E)-2-(1-ethyl-2-quinolylidene)ethylidene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(2E)-2-(1-ethyl-2-quinol…

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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	6.68	-67.66	0	3	-1	41	313.427	2	↓ MOL2 SDF SMILES Flexibase

56688092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[2-(1-ethyl-2-quinolylidene)ethylidene]-2-thioxo-thiazolidin-4-one (5Z)-5-[2-(1-ethyl-2-quinolylide…

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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	6.55	-76.35	0	3	-1	41	313.427	2	↓ MOL2 SDF SMILES Flexibase

56688134

Analogs

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Popular Name: (5Z)-5-[(Z)-3-(4-dimethylaminophenyl)prop-2-enylidene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(Z)-3-(4-dimethylaminoph…

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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)	3.14	4.93	-49.57	0	3	-1	39	289.405	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	5.71	-68.05	1	3	0	40	290.413	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	7.07	-9.61	1	3	0	36	290.413	3	↓ MOL2 SDF SMILES Flexibase

56688135

Analogs

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Popular Name: (5E)-5-[(Z)-3-(4-dimethylaminophenyl)prop-2-enylidene]-2-thioxo-thiazolidin-4-one (5E)-5-[(Z)-3-(4-dimethylaminoph…

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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)	3.14	5.14	-46.83	0	3	-1	39	289.405	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	5.92	-71.75	1	3	0	40	290.413	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	7.1	-8.46	1	3	0	36	290.413	3	↓ MOL2 SDF SMILES Flexibase

56695828

Analogs

38204974

Draw Identity 99% 90% 80% 70%

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

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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)	2.42	1.05	-44.55	1	3	-1	56	250.324	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	3.13	-8.65	2	3	0	53	251.332	1	↓ MOL2 SDF SMILES Flexibase

56695878

Analogs

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Popular Name: (5E)-5-[(3-fluoro-4-methoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(3-fluoro-4-methoxy-phen…

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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)	2.43	3.04	-38.71	0	3	-1	45	268.314	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	4.87	-14.34	1	3	0	42	269.322	2	↓ MOL2 SDF SMILES Flexibase

56696343

Analogs

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Popular Name: N-[(1Z,3Z,5Z)-5-(4-oxo-2-thioxo-thiazolidin-5-ylidene)penta-1,3-dienyl]-N-phenyl-acetamide N-[(1Z,3Z,5Z)-5-(4-oxo-2-thioxo-…

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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)	2.47	6.7	-50.97	0	4	-1	56	329.426	4	↓ MOL2 SDF SMILES Flexibase

56696344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1E,3Z,5Z)-5-(4-oxo-2-thioxo-thiazolidin-5-ylidene)penta-1,3-dienyl]-N-phenyl-acetamide N-[(1E,3Z,5Z)-5-(4-oxo-2-thioxo-…

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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)	2.47	6.26	-60.62	0	4	-1	56	329.426	4	↓ MOL2 SDF SMILES Flexibase

56696345

Analogs

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Popular Name: N-[(1Z,3E,5Z)-5-(4-oxo-2-thioxo-thiazolidin-5-ylidene)penta-1,3-dienyl]-N-phenyl-acetamide N-[(1Z,3E,5Z)-5-(4-oxo-2-thioxo-…

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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)	2.47	6.89	-49.64	0	4	-1	56	329.426	4	↓ MOL2 SDF SMILES Flexibase

56696346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1E,3E,5Z)-5-(4-oxo-2-thioxo-thiazolidin-5-ylidene)penta-1,3-dienyl]-N-phenyl-acetamide N-[(1E,3E,5Z)-5-(4-oxo-2-thioxo-…

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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)	2.47	6.29	-57.18	0	4	-1	56	329.426	4	↓ MOL2 SDF SMILES Flexibase

56696462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-butoxy-3-ethoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5E)-5-[(4-butoxy-3-ethoxy-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)	3.74	6.29	-41.15	0	4	-1	54	336.458	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	8.14	-10.82	1	4	0	51	337.466	7	↓ MOL2 SDF SMILES Flexibase

56696832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(5-phenylsulfanyl-2-furyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(5-phenylsulfanyl-2-fury…

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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)	3.79	5.93	-46.78	0	3	-1	49	318.424	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	8	-9.9	1	3	0	46	319.432	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22859
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 = 22859 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22859&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": "22859"        

    });
</script>

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