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Ligand

NameCHEMBL451438
Molecular formulaC33H52O8
IUPAC name[(3S,5R,6S,7S,10R,11R,13R,14R,17R)-6,7-diacetyloxy-5,11-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular weight576.771
Hydrogen bond acceptor8
Hydrogen bond donor2
XlogP5.1
SynonymsBDBM50269197
cholest-8-ene-3beta,5alpha,6alpha,7alpha,10alpha-pentol 3,6,7-triacetate
5alpha-Cholesta-8-ene-3beta,5,6alpha,7alpha,11alpha-pentol 3,6,7-triacetate
Inchi KeyICLBGXNCCPNRNO-GKZMMRKQSA-N
Inchi IDInChI=1S/C33H52O8/c1-18(2)10-9-11-19(3)24-12-13-25-27-28(26(37)17-31(24,25)7)32(8)15-14-23(39-20(4)34)16-33(32,38)30(41-22(6)36)29(27)40-21(5)35/h18-19,23-26,29-30,37-38H,9-17H2,1-8H3/t19-,23+,24-,25+,26-,29+,30+,31-,32-,33+/m1/s1
PubChem CID10555185
ChEMBLCHEMBL451438
IUPHARN/A
BindingDB50269197
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
129883C-X-C chemokine receptor type 1P25024CXCR1Homo sapiens (Human)350

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