UCSF

ZINC34212565

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 13th, 2009 26 No

Popular Name: (1S,3aS,3bR,5aR,9aR,9bR,11aS)-9a,11a-dimethyl-1-[(2S)-2-methylbutanoyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,1 (1S,3aS,3bR,5aR,9aR,9bR,11aS)-9a…

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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) 4.50 9.54 -10.91 1 3 0 46 357.538 3 ↓

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 50 0.39 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 50 0.39 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 50 0.39 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 50 0.39 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 50 0.39 Binding ≤ 10μM

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