UCSF

ZINC36188495

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 31 No

Popular Name: N-[(1S,3aR,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro- N-[(1S,3aR,3bS,5aR,9aR,9bS,11aS)…

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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) 5.96 13.23 -9.92 0 4 0 41 430.677 7 ↓

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 10 0.36 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.35 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 58 0.33 Functional ≤ 10μM
Z80453-1-O SC-3 (cluster #1 Of 2), Other Other 58 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 9.57 0.36 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 14 0.35 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 9.57 0.36 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 14 0.35 Binding ≤ 10μM
ANDR_MOUSE P19091 Androgen Receptor, Mouse 58 0.33 Functional ≤ 10μM
Z80453 Z80453 SC-3 58 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Nuclear Receptor transcription pathway

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