UCSF

ZINC00143992

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 19 Yes

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

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1151-15-1 , [1151-15-1]

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) 2.97 1.44 -55.54 0 4 -1 66 255.249 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 1.470000000000000e+002 - 1.480000000000000e+002 KeyOrganics
MP 146° Matrix Scientific
melting_point 147 - 148 KeyOrganics
MP 147 - 149 Enamine Building Blocks
MP 148 - 150 Enamine Building Blocks
MP 148...150 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

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 1000 0.44 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 1000 0.44 Binding ≤ 1μM
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 1000 0.44 Binding ≤ 10μM

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

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