UCSF

ZINC13674027

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 19 No

Popular Name: (Z)-2-hydroxy-4-oxo-4-[5-(1-piperidyl)-2-thienyl]but-2-enoic (Z)-2-hydroxy-4-oxo-4-[5-(1-pipe…

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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) 1.18 9.31 -51.16 0 5 -1 78 280.325 5 ↓
Hi High (pH 8-9.5) 1.92 6.16 -129.92 0 5 -2 83 279.317 4 ↓
Hi High (pH 8-9.5) 2.37 7.23 -128.08 0 5 -2 83 279.317 4 ↓

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 8200 0.37 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 8200 0.37 Binding ≤ 10μM

Rings

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

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