UCSF

ZINC13862270

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2008 29 No

Popular Name: 24-ketocholesterol 24-ketocholesterol

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) 6.02 12.08 -6.52 1 2 0 37 400.647 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0013082A1; EP0946584A1; US3936478; US4022891; US4195027; US4234495; US4237125; US4265822; US4298537; US5929062; WO1999027365A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 180 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 180 0.33 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 180 0.33 Binding ≤ 10μM

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