UCSF

ZINC14952571

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 26 No

Popular Name: [(8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren [(8R,9S,13S,14S)-2-ethyl-13-meth…

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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) 3.38 6.87 -15 2 5 0 86 377.506 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.31 Binding ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other Other 60 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 1800 0.31 Binding ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 330 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycosphingolipid metabolism
The activation of arylsulfatases

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