UCSF

ZINC13131051

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2008 28 Yes

Popular Name: (3E)-3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-ylidene)-1-isobutyl-quinoline-2,4-dione (3E)-3-(1,1-dioxo-4H-benzo[e][1,…

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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) 1.69 6.45 -132.03 0 7 -2 106 395.44 3 ↓
Lo Low (pH 4.5-6) 1.69 6.42 -57.22 1 7 -1 104 396.448 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 108 0.35 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 108 0.35 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 108 0.35 Binding ≤ 10μM

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

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