UCSF

ZINC29563773

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 15th, 2009 34 No

Popular Name: (8R,9R,10R,13S,14S,17S)-N-tert-butyl-10,13-dimethyl-3-(2-phenylethynyl)-2,7,8,9,11,12,14,15,16,17-de (8R,9R,10R,13S,14S,17S)-N-tert-b…

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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) 7.39 16.66 -9.68 1 2 0 29 455.686 2 ↓

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 46 0.30 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 100.2 0.29 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 100.2 0.29 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 100.2 0.29 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 100.2 0.29 Binding ≤ 10μM

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