UCSF

ZINC00056439

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2005 18 Yes

Popular Name: 2-(4-fluorobenzoyl)benzoic acid 2-(4-fluorobenzoyl)benzoic acid

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CAS Numbers: 7649-92-5 , [7649-92-5]

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) 3.08 2.12 -51.78 0 3 -1 57 243.213 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 135 - 137 Enamine Building Blocks
MP 135...137 Enamine Building Blocks
MP 138 - 140 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-1-V Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral Viruses 4000 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 4000 0.42 Binding ≤ 10μM

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

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