ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36132244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-hydroxy-3-nitro-phenyl)methylene]-3-phenethyl-2-thioxo-thiazolidin-4-one (5Z)-5-[(4-hydroxy-3-nitro-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)	3.37	10.47	-12.51	1	6	0	88	386.454	5	↓ MOL2 SDF SMILES Flexibase

59816075

Analogs

16912621
16912617

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-etho (2S)-2-[4-[(E)-[3-[2-(3,4-dimeth…

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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)	3.48	14.21	-63.58	0	8	-1	99	530.644	12	↓ MOL2 SDF SMILES Flexibase

59816083

Analogs

16912621
16912617

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-etho (2R)-2-[4-[(E)-[3-[2-(3,4-dimeth…

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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)	3.48	14.16	-59.57	0	8	-1	99	530.644	12	↓ MOL2 SDF SMILES Flexibase

1786524

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	-2.08	-60.71	1	5	-1	82	384.458	5	↓ MOL2 SDF SMILES Flexibase

1786527

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	-2.08	-60.84	1	5	-1	82	384.458	5	↓ MOL2 SDF SMILES Flexibase

1786531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5E)-4-keto-5-o-anisylidene-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionate (2S)-2-[(5E)-4-keto-5-o-anisylid…

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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)	2.94	-0.29	-57.38	0	5	-1	71	398.485	6	↓ MOL2 SDF SMILES Flexibase

1786536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5E)-4-keto-5-o-anisylidene-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionate (2R)-2-[(5E)-4-keto-5-o-anisylid…

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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)	2.94	-0.29	-57.2	0	5	-1	71	398.485	6	↓ MOL2 SDF SMILES Flexibase

1786540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5E)-5-(3-ethoxy-4-hydroxy-benzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionat (2S)-2-[(5E)-5-(3-ethoxy-4-hydro…

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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)	2.65	-1.95	-58.12	1	6	-1	91	428.511	7	↓ MOL2 SDF SMILES Flexibase

1786544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5E)-5-(3-ethoxy-4-hydroxy-benzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionat (2R)-2-[(5E)-5-(3-ethoxy-4-hydro…

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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)	2.65	-1.95	-62.08	1	6	-1	91	428.511	7	↓ MOL2 SDF SMILES Flexibase

1786548

Analogs

5373429
5373430
5373477
5373480
5373531

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5E)-4-keto-5-(4-methylbenzylidene)-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionate (2S)-2-[(5E)-4-keto-5-(4-methylb…

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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	-0.05	-57.8	0	4	-1	62	382.486	5	↓ MOL2 SDF SMILES Flexibase

1786553

Analogs

5373429
5373430
5373477
5373480
5373531

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5E)-4-keto-5-(4-methylbenzylidene)-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionate (2R)-2-[(5E)-4-keto-5-(4-methylb…

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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	-0.06	-59.26	0	4	-1	62	382.486	5	↓ MOL2 SDF SMILES Flexibase

1788203

Analogs

Draw Identity 99% 90% 80% 70%

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

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BAD-1-E	Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic	Eukaryotes	5250	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BAD_HUMAN	Q92934	Bcl2-antagonist Of Cell Death (BAD), Human	5250	0.28	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)	3.74	-0.89	-58.02	0	4	-1	62	447.355	5	↓ MOL2 SDF SMILES Flexibase

1788206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5Z)-5-(4-bromobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionate (2R)-2-[(5Z)-5-(4-bromobenzylide…

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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	-0.89	-57.76	0	4	-1	62	447.355	5	↓ MOL2 SDF SMILES Flexibase

1788208

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.72	-0.88	-56.91	0	4	-1	62	447.355	5	↓ MOL2 SDF SMILES Flexibase

1788211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5Z)-5-(3-bromobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionate (2R)-2-[(5Z)-5-(3-bromobenzylide…

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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)	3.72	-0.89	-56.94	0	4	-1	62	447.355	5	↓ MOL2 SDF SMILES Flexibase

2986439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-chloro-4-[(Z)-(4-keto-3-phenethyl-2-thioxo-thiazolidin-5-ylidene)methyl]phenoxy]acetate 2-[2-chloro-4-[(Z)-(4-keto-3-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)	3.61	-0.55	-49.27	0	5	-1	71	432.93	7	↓ MOL2 SDF SMILES Flexibase

4551731

Analogs

5371148

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-methoxy-3-methyl-phenyl)methylene]-3-phenethyl-2-thioxo-thiazolidin-4-one 5-[(4-methoxy-3-methyl-phenyl)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)	4.13	0.28	-8.8	0	3	0	31	369.511	5	↓ MOL2 SDF SMILES Flexibase

66166130

Analogs

16927508
16927511

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	12.99	-52.37	0	4	-1	62	437.349	5	↓ MOL2 SDF SMILES Flexibase

66166132

Analogs

16927508
16927511

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	13.07	-54.17	0	4	-1	62	437.349	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 64425
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 = 64425 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=64425&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": "64425"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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