UCSF

ZINC04322764

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2005 19 No

Popular Name: 2-(2-furylcarbonyl)-3-(5-nitro-2-thienyl)acrylonitrile 2-(2-furylcarbonyl)-3-(5-nitro-2…

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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) 2.59 3.38 -14.5 0 6 0 99 274.257 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 6600 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 6600 0.38 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.