UCSF

ZINC33819066

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 20th, 2009 38 Yes

Popular Name: (3aS,7aS)-2-[1-[[4-[[4-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1-piperidyl]methyl]p (3aS,7aS)-2-[1-[[4-[[4-[(3aR,7aS…

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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) 5.01 14.6 -238.05 6 6 4 61 520.81 6 ↓
Hi High (pH 8-9.5) 1.57 14.71 -154.32 6 6 3 61 519.802 6 ↓
Hi High (pH 8-9.5) 1.57 14.71 -153.35 6 6 3 61 519.802 6 ↓
Hi High (pH 8-9.5) 5.01 12.35 -141.26 5 6 3 60 519.802 6 ↓
Hi High (pH 8-9.5) 5.01 12.36 -141.05 5 6 3 60 519.802 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 7000 0.19 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 7000 0.19 Binding ≤ 10μM

Rings

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