UCSF

ZINC36151596

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 29 No

Popular Name: 2-chloro-5-[[(4Z)-4-[(4-methylsulfanylphenyl)methylene]-5-oxo-imidazol-1-yl]sulfamoyl]benzoic 2-chloro-5-[[(4Z)-4-[(4-methylsu…

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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) 2.44 9.05 -51.52 1 8 -1 121 450.905 6 ↓
Mid Mid (pH 6-8) 2.44 8.9 -106.76 0 8 -2 123 449.897 6 ↓

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 4700 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 2500 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Uptake and function of anthrax toxins

Rings

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

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