UCSF

ZINC20315097

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2008 15 No

Popular Name: 2-Hydroxy-4-oxo-4-(p-tolyl)but-2-enoic acid 2-Hydroxy-4-oxo-4-(p-tolyl)but-2…

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CAS Numbers: 113282-74-9 , [113282-74-9]

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) 0.60 8.2 -48.67 0 4 -1 74 205.189 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 5000 0.49 Binding ≤ 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 5000 0.49 Binding ≤ 10μM

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

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