UCSF

ZINC36143570

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 31 No

Popular Name: (1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,3,3-tetramethylbutyl)-1,2,3,3a,3b,4,5,8,9,9b, (1S,3aS,3bR,9aR,9bS,11aS)-9a,11a…

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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) 5.56 11.51 -12.95 2 4 0 58 428.661 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
3BHS1-2-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic Eukaryotes 150 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 150 0.31 Binding ≤ 1μM
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 150 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

Rings

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