UCSF

ZINC34009960

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 7th, 2009 28 No

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

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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) 4.07 10.65 -12.99 0 4 0 41 388.596 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
3BHS1-2-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
3BHS2-1-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 463 0.32 Functional ≤ 10μM
Z80453-1-O SC-3 (cluster #1 Of 2), Other Other 463 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 20 0.38 Binding ≤ 1μM
3BHS2_HUMAN P26439 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human 20 0.38 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 9.5 0.40 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 4.14 0.42 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 9.5 0.40 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 7.48 0.41 Binding ≤ 1μM
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 20 0.38 Binding ≤ 10μM
3BHS2_HUMAN P26439 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human 20 0.38 Binding ≤ 10μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 9.5 0.40 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 4.14 0.42 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 9.5 0.40 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 7.48 0.41 Binding ≤ 10μM
ANDR_MOUSE P19091 Androgen Receptor, Mouse 463 0.32 Functional ≤ 10μM
Z80453 Z80453 SC-3 463 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis
Nuclear Receptor transcription pathway

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