UCSF

ZINC04096816

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 29 No

Popular Name: 22b-Hydroxycholesterol 22b-Hydroxycholesterol

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CAS Numbers: 17954-98-2 , 22348-64-7

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) 6.47 9.95 -3.07 2 2 0 40 402.663 5 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links CP11A_BOVIN; CP11A_CAPHI; CP11A_DASAM; CP11A_HORSE; CP11A_HUMAN; CP11A_MACFA; CP11A_MESAU; CP11A_MOUSE; CP11A_ONCMY; CP11A_PIG; CP11A_RABIT; CP11A_RAT; CP11A_SHEEP ChEBI
PUBCHEM_PATENT_ID EP0289636A1; EP0414730A1; EP0414730B1; EP0943332A1; EP1019059A1; US4205004; US4230626; US4299774; US5428163; US5484767; US5547868; US5773592; US5939318; US6060515; US6071955; WO1994029434A1; WO1998032444A1; WO2000078971A2; WO2000078972A2 IBM Patent Data
PUBCHEM_PATENT_ID EP0946584A1 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 325 0.31 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% )