UCSF

ZINC36188567

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 29 No

Popular Name: (1R,3aS,3bR,5aR,9aR,9bR,11aR)-1-[(1R)-1,5-dimethylhexyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b, (1R,3aS,3bR,5aR,9aR,9bR,11aR)-1-…

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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) 7.15 14.03 -5.86 0 2 0 20 401.679 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 218 0.32 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 218 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 1.7 0.42 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 218 0.32 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 1.7 0.42 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 218 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis

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