UCSF

ZINC28760780

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 37 No

Popular Name: (1S,3aS,3bS,9aR,9bR,11aS)-N-[2-tert-butyl-5-(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a, (1S,3aS,3bS,9aR,9bR,11aS)-N-[2-t…

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Download: MOL2 SDF SMILES Flexibase

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) 7.01 13.77 -17.26 2 4 0 58 516.648 4 ↓

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 1600 0.22 Binding ≤ 10μM
3BHS2-1-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.22 Binding ≤ 10μM
3BHS5-1-E 3-beta-hydroxysteroid Dehydrogenase Type III (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.26 Binding ≤ 10μM
3BHS7-1-E 3-beta-hydroxysteroid Dehydrogenase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.22 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
3BHS5_RAT P27364 3-beta-hydroxysteroid Dehydrogenase Type III, Rat 140 0.26 Binding ≤ 1μM
3BHS2_RAT P22072 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Rat 140 0.26 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 8.8 0.30 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 0.1 0.38 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 0.17 0.37 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.1 0.38 Binding ≤ 1μM
3BHS5_RAT P27364 3-beta-hydroxysteroid Dehydrogenase Type III, Rat 140 0.26 Binding ≤ 10μM
3BHS7_HUMAN Q9H2F3 3-beta-hydroxysteroid Dehydrogenase Type VII, Human 1600 0.22 Binding ≤ 10μM
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 1600 0.22 Binding ≤ 10μM
3BHS2_HUMAN P26439 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human 1600 0.22 Binding ≤ 10μM
3BHS2_RAT P22072 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Rat 140 0.26 Binding ≤ 10μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 0.1 0.38 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 8.8 0.30 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 0.17 0.37 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.1 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis
Synthesis of bile acids and bile salts via 24-hydroxycholesterol
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol

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