UCSF

ZINC66124247

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 38 No

Popular Name: [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-ureido-2,3,4a,5,6 [(3S,4aR,6aR,6bS,8aS,11S,12aR,14…

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) 5.96 10.91 -15.46 3 6 0 98 526.762 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 8300 0.19 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 104 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 104 0.26 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 8300 0.19 Binding ≤ 10μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 104 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

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

No pre-computed analogs available. Try a structural similarity search.