UCSF

ZINC49552084

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 35 Yes

Popular Name: N-[3-[(4aR,8aR)-1-cyclohexyl-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-benz N-[3-[(4aR,8aR)-1-cyclohexyl-4-h…

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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) 2.45 4.35 -22.32 1 10 0 144 521.641 4 ↓
Hi High (pH 8-9.5) 3.04 3.86 -219.43 0 10 -3 152 519.625 4 ↓
Mid Mid (pH 6-8) 2.45 3.95 -19.54 0 10 0 146 520.633 4 ↓
Mid Mid (pH 6-8) 2.45 3.8 -22.72 1 10 0 144 521.641 4 ↓
Mid Mid (pH 6-8) 3.04 4.16 -108.8 1 10 -2 150 520.633 4 ↓
Lo Low (pH 4.5-6) 2.45 4.2 -21.06 2 10 0 142 522.649 4 ↓

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 5), Other Other 3200 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 3200 0.22 Functional ≤ 10μM

Rings

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