UCSF

ZINC03940830

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 35 No

Popular Name: 17-hydroxy-13-methyl-3-sulfamoyloxy-17-[(4-tert-butylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6 17-hydroxy-13-methyl-3-sulfamoyl…

Find On: PubMed — Wikipedia — Google

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) 6.31 -5.05 -12.22 3 5 0 89 497.701 5 ↓

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 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 0.15 0.39 Binding ≤ 1μM
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 0.15 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycosphingolipid metabolism
The activation of arylsulfatases

Rings

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