UCSF

ZINC26942490

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2009 29 No

Popular Name: (8S,9R,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro- (8S,9R,10R,13S,14S,17S)-17-(tert…

Find On: PubMed — Wikipedia — Google

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) 4.81 10.77 -57 1 4 -1 69 398.567 3 ↓
Lo Low (pH 4.5-6) 4.81 9.67 -11.18 2 4 0 66 399.575 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0633892B1; US5599810; WO1993019080A1; WO1993019081A1 IBM Patent Data

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 160 0.33 Binding ≤ 10μM
3BHS2-1-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.33 Binding ≤ 10μM
3BHS7-1-E 3-beta-hydroxysteroid Dehydrogenase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.33 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.35 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
3BHS7_HUMAN Q9H2F3 3-beta-hydroxysteroid Dehydrogenase Type VII, Human 160 0.33 Binding ≤ 1μM
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 160 0.33 Binding ≤ 1μM
3BHS2_HUMAN P26439 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human 160 0.33 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 45 0.35 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 18 0.37 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 50 0.35 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.18 0.47 Binding ≤ 1μM
3BHS7_HUMAN Q9H2F3 3-beta-hydroxysteroid Dehydrogenase Type VII, Human 160 0.33 Binding ≤ 10μM
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 160 0.33 Binding ≤ 10μM
3BHS2_HUMAN P26439 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human 160 0.33 Binding ≤ 10μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 45 0.35 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 1100 0.29 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 50 0.35 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.18 0.47 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% )