UCSF

ZINC14254658

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 5th, 2008 26 No

Popular Name: 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecan-1-one 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8…

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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) 6.76 11.44 -8.39 1 3 0 41 365.602 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERG7-2-E Lanosterol Synthase (cluster #2 Of 3), Eukaryotic Eukaryotes 28 0.41 Binding ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 700 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERG7_RAT P48450 Lanosterol Synthase, Rat 100 0.38 Binding ≤ 1μM
ERG7_RAT P48450 Lanosterol Synthase, Rat 100 0.38 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 0.7 0.49 Functional ≤ 10μM

Rings

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