UCSF

ZINC13798286

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 27 No

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

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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) 5.30 9.05 -5.44 2 2 0 40 362.513 2 ↓

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 325 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 220 0.35 Binding ≤ 1μM
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 220 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycosphingolipid metabolism
The activation of arylsulfatases

Rings

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