UCSF

ZINC38407010

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 22nd, 2010 41 No

Popular Name: carbenoxolone sodium carbenoxolone sodium

Find On: PubMed — Wikipedia — Google

CAS Numbers: 5697-56-3 , 7421-40-1 , 7421-40-1, 5697-56-3 [car , 7421-40-1, 5697-56-3 [carbenoxolone]

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) 5.60 17.01 -110.52 0 7 -2 124 568.751 6 ↓
Lo Low (pH 4.5-6) 5.60 15.05 -56.75 1 7 -1 121 569.759 6 ↓

Vendor Notes

Note Type Comments Provided By
Therapy antiinflammatory, antisecretory, antiulcer SMDC MicroSource

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 250 0.23 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 108 0.24 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 330 0.22 Binding ≤ 1μM
DHI2_MOUSE P51661 11-beta-hydroxysteroid Dehydrogenase 2, Mouse 82 0.24 Binding ≤ 1μM
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 108 0.24 Binding ≤ 10μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 330 0.22 Binding ≤ 10μM
DHI2_MOUSE P51661 11-beta-hydroxysteroid Dehydrogenase 2, Mouse 82 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

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