UCSF

ZINC36188748

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 34 No

Popular Name: (1S,3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-5,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydr (1S,3aS,3bS,9aR,9bR,11aS)-N-(1-a…

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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) 5.95 12.7 -14.47 1 4 0 49 464.694 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0641356B1; US5543406 IBM Patent Data

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 3 0.35 Binding ≤ 10μM
3BHS2-1-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.33 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 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 2.7 0.35 Binding ≤ 1μM
3BHS2_HUMAN P26439 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human 2.7 0.35 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 8.5 0.33 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.1 0.41 Binding ≤ 1μM
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 2.7 0.35 Binding ≤ 10μM
3BHS2_HUMAN P26439 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human 2.7 0.35 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 8.5 0.33 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.1 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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