UCSF

ZINC00394746

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 18 Yes

Popular Name: 2-(4-HYDROXYBENZOYL)BENZOIC ACID 2-(4-HYDROXYBENZOYL)BENZOIC ACID

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CAS Numbers: 85-57-4 , [85-57-4]

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 -0.54 -54.3 1 4 -1 77 241.222 3 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 99% APIChem

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 1600 0.45 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 1600 0.45 Binding ≤ 10μM

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

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