UCSF

ZINC34169081

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 12th, 2009 37 No

Popular Name: acetoxolone acetoxolone

Find On: PubMed — Wikipedia — Google

CAS Number: 6277-14-1

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) 6.33 15.57 -67.71 0 5 -1 84 511.723 3 ↓
Lo Low (pH 4.5-6) 6.33 13.6 -17.98 1 5 0 81 512.731 3 ↓

Vendor Notes

Note Type Comments Provided By
Therapy antiulcer SMDC MicroSource
PUBCHEM_PATENT_ID EP0749314A1; EP0911039A2; EP0918526A1; EP1021204A2; US5446070; US5514660; US5620964; US5656286; US5719197; US5753630; US5883079; US5980882; US6024976; WO1994003184A1; WO1995023605A1; WO1996040086A2; WO1997041875A1; WO1999015210A2; WO2000048636A1; WO200006 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB2-2-E Estradiol 17-beta-dehydrogenase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3780 0.21 Binding ≤ 10μM
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 800 0.23 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 750 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 800 0.23 Binding ≤ 1μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 201 0.25 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 3450 0.21 Binding ≤ 10μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 201 0.25 Binding ≤ 10μM
DHB2_HUMAN P37059 Estradiol 17-beta-dehydrogenase 2, Human 3780 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

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

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