UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furyl]methylene]-2,4-dioxo-thiazolidin-3-yl]ace 2-[(5Z)-5-[[5-[2-chloro-5-(trifl…

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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 5900 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 5900 0.26 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) 3.47 9.25 -57.28 0 6 -1 92 430.767 5 ↓

Analogs

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Popular Name: 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-2,4-dioxo-thiazolidin-3-yl]acetic 2-[(5Z)-5-[[5-(3,4-dichloropheny…

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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 5600 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 5600 0.29 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) 3.26 8.77 -56.03 0 6 -1 92 397.215 4 ↓

Analogs

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Popular Name: 5-[[5-(3-nitrophenyl)-2-furyl]methylene]thiazolidine-2,4-dione 5-[[5-(3-nitrophenyl)-2-furyl]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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 -0.19 -22.07 1 7 0 108 316.294 3 ↓

Analogs

6491950
6491950
2813172
2813172

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Popular Name: 2-[(5Z)-2,4-diketo-5-[[5-(2-methoxy-4-nitro-phenyl)-2-furyl]methylene]thiazolidin-3-yl]acetic-acid-e 2-[(5Z)-2,4-diketo-5-[[5-(2-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.91 2.93 -19.63 0 10 0 133 432.41 8 ↓

Analogs

17071648
17071648

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Popular Name: 4-methyl-3-[5-[(3-methyl-2,4-dioxo-thiazolidin-5-ylidene)methyl]-2-furyl]-benzoic 4-methyl-3-[5-[(3-methyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 1.13 -53.81 0 6 -1 92 342.352 3 ↓

Parameters Provided:

ring.id = 223965
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 = 223965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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