UCSF

ZINC38557853

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 26th, 2010 34 No

Popular Name: 3-oxoglycyrrhetinate 3-oxoglycyrrhetinate

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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) 5.44 13.85 -62.89 0 4 -1 74 467.67 1 ↓
Lo Low (pH 4.5-6) 5.44 11.89 -15.6 1 4 0 71 468.678 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0384386A1; US4908213 IBM Patent Data
PUBCHEM_PATENT_ID US4395423 IBM Patent Data

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 619 0.26 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 329 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 619 0.26 Binding ≤ 1μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 329 0.27 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 619 0.26 Binding ≤ 10μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 329 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

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