UCSF

ZINC00056527

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 18 Yes

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

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CAS Numbers: 85-56-3 , [85-56-3]

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) 3.60 8.8 -49.57 0 3 -1 57 259.668 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 140o C Indofine
MP 149 - 150 Enamine Building Blocks
MP 149-150 °C(lit.) Indofine
Melting_Point 149-151? Alfa-Aesar
Melting_Point 149-151° Alfa-Aesar
MP 149...150 Enamine Building Blocks
MP 151 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% APIChem
SOLUBILITY Soluble in Chloroform Indofine

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 3000 0.43 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 3000 0.43 Binding ≤ 10μM

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

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