UCSF

ZINC03985982

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2005 30 No

Popular Name: Eplerenone Eplerenone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 107724-20-9 , [107724-20-9]

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) 1.74 10.24 -21.7 0 6 0 82 414.498 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.03e-03 g/l DrugBank-approved
Purity 95% Fluorochem
Indications congestive heart failure KeyOrganics Bioactives
PUBCHEM_PATENT_ID EP0944644A2; US5981744; WO1997021720A2; WO1998025948A2; WO2000021509A2; WO2000027380A2; WO2000033847A1; WO2000038725A1; WO2000040232A2; WO2000051642A1 IBM Patent Data
Patent Database Links EP1505072; EP1527782; EP1553091; EP1580193; EP1741713; EP1842543; EP1894567; EP1930000; US2004106833; US2005043325; US2005059655; US2005124624; US2005159594; US2006189603; US2007037821; US2007191324; US2007196471; US2007203155; US2007238740; US2007244130 ChEBI
Target Glucocorticoid Receptor Selleck Chemicals
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 135 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 122 0.32 Functional ≤ 10μM

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