UCSF

ZINC26401747

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2009 33 No

Popular Name: (1S,3aS,3bR,9aR,9bS,11aS)-N,N-diethyl-5-hexyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahyd (1S,3aS,3bR,9aR,9bS,11aS)-N,N-di…

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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) 6.47 15.11 -14.37 0 4 0 41 456.715 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5900 0.22 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 12 0.34 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 5900 0.22 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 12 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis

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