UCSF

ZINC12375863

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 10th, 2008 14 No

Popular Name: 2,4-Dioxo-4-phenylbutanoic acid 2,4-Dioxo-4-phenylbutanoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 5817-92-5

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) 0.15 7.52 -48.84 0 4 -1 74 191.162 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
POLG-2-V Genome Polyprotein (cluster #2 Of 3), Viral Viruses 5700 0.52 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 5700 0.52 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 5700 0.52 Binding ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 5700 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 5600 0.53 Binding ≤ 10μM
POLG_HCV1 P26664 Hepatitis C Virus Polyprotein, Hcv1 5700 0.52 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 5700 0.52 Functional ≤ 10μM

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

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