UCSF

ZINC17196692

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 17th, 2008 22 No

Popular Name: (5Z)-5-[[5-(4-chlorophenyl)-2-furyl]methylene]-6-hydroxy-2-sulfanyl-pyrimidin-4-one (5Z)-5-[[5-(4-chlorophenyl)-2-fu…

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Download: MOL2 SDF SMILES Flexibase

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) 2.95 6.68 -44.59 1 5 -1 82 331.76 2 ↓
Mid Mid (pH 6-8) 2.95 6.68 -42.84 1 5 -1 82 331.76 2 ↓
Lo Low (pH 4.5-6) 2.49 7.76 -12.8 2 5 0 79 332.768 2 ↓

Vendor Notes

Note Type Comments Provided By
mp 280 MolMall (formerly Molecular Diversity Preservation International)

Activity (Go SEA)

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 4400 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 4400 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Uptake and function of anthrax toxins

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.