UCSF

ZINC28572604

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 39 Yes

Popular Name: 1-Cyclohexyl-2-[4-(di-pyridin-3-yl-methoxy)-2-fluoro-phenyl]-1H-benzoimidazole-5-carboxylicacid 1-Cyclohexyl-2-[4-(di-pyridin-3-…

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CAS Number: 347173-77-7

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) 6.26 14.29 -65.52 0 7 -1 93 521.572 7 ↓
Mid Mid (pH 6-8) 6.26 14.59 -53.84 1 7 0 94 522.58 7 ↓
Lo Low (pH 4.5-6) 6.26 15.03 -96.71 2 7 1 95 523.588 7 ↓

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 2200 0.20 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 1), Viral Viruses 2600 0.20 Functional ≤ 10μM
Z100496-1-O Huh-5-2 (Huh-7 With Replicating HCV-RNA) (cluster #1 Of 1), Other Other 2600 0.20 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 1100 0.21 Binding ≤ 10μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 2600 0.20 Functional ≤ 10μM
Z100496 Z100496 Huh-5-2 (Huh-7 With Replicating HCV-RNA) 2600 0.20 Functional ≤ 10μM

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

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