UCSF

ZINC49067199

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 30 Yes

Popular Name: (2S)-2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]-2-(pentanoylamino)ace (2S)-2-[(1R)-5-cyano-8-methyl-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) 2.75 9.98 -59.11 2 7 -1 118 410.494 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 5000 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 5000 0.25 Binding ≤ 10μM

Rings

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

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