UCSF

ZINC26404709

Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2009 28 No

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) 4.52 10.9 -12.9 1 4 0 49 498.449 3
Mid Mid (pH 6-8) 5.06 9.95 -40.47 0 4 -1 56 497.441 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 15 0.39 Binding ≤ 10μM
3BHS2-1-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.39 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 690 0.31 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 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 15 0.39 Binding ≤ 1μM
3BHS2_HUMAN P26439 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human 15 0.39 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 690 0.31 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 6 0.41 Binding ≤ 1μM
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 15 0.39 Binding ≤ 10μM
3BHS2_HUMAN P26439 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human 15 0.39 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 690 0.31 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 6 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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