UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5Z)-5-[[5-(2-chlorophenyl)-2-thienyl]methylene]-3-ethyl-2-thioxo-thiazolidin-4-one (5Z)-5-[[5-(2-chlorophenyl)-2-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.72 11.48 -10.42 0 2 0 22 365.932 3 ↓

Analogs

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Popular Name: (5E)-3-ethyl-5-[[5-(3-nitrophenyl)-2-thienyl]methylene]-2-thioxo-thiazolidin-4-one (5E)-3-ethyl-5-[[5-(3-nitropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.02 11.33 -19.26 0 5 0 68 376.484 4 ↓

Analogs

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Popular Name: 6-[(5E)-5-[[5-(3-nitrophenyl)-2-thienyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]hexanoic 6-[(5E)-5-[[5-(3-nitrophenyl)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 13.45 -73 0 7 -1 108 461.566 9 ↓
Lo Low (pH 4.5-6) 4.44 12.33 -25.83 1 7 0 105 462.574 9 ↓

Analogs

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Popular Name: 4-[(5E)-5-[[5-(2-bromophenyl)-2-thienyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoic 4-[(5E)-5-[[5-(2-bromophenyl)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.26 12.27 -57.88 0 4 -1 62 467.411 6 ↓

Analogs

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Popular Name: 4-[(5E)-5-[[5-(3-nitrophenyl)-2-thienyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoic 4-[(5E)-5-[[5-(3-nitrophenyl)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 11.9 -69.3 0 7 -1 108 433.512 7 ↓

Analogs

8120708
8120708

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Popular Name: 2-[(5Z)-4-oxo-5-[(5-phenyl-2-thienyl)methylene]-2-thioxo-thiazolidin-3-yl]acetic 2-[(5Z)-4-oxo-5-[(5-phenyl-2-thi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 740 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 740 0.37 Binding ≤ 1μM
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 740 0.37 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.96 10.3 -58.07 0 4 -1 62 360.461 4 ↓

Analogs

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Popular Name: 2-[(5Z)-5-[[5-(4-chlorophenyl)-2-thienyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic 2-[(5Z)-5-[[5-(4-chlorophenyl)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 3200 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 3200 0.32 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.64 10.82 -57.74 0 4 -1 62 394.906 4 ↓

Analogs

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Popular Name: 4-[(5Z)-5-[[5-(3-nitrophenyl)-2-thienyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoic 4-[(5Z)-5-[[5-(3-nitrophenyl)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 12.69 -68.55 0 7 -1 108 433.512 7 ↓

Parameters Provided:

ring.id = 120703
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 = 120703 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=120703&filter.purchasability=annotated

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