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Ligand

NameCHEMBL2398722
Molecular formulaC24H35ClN2O4
IUPAC name(1R,2S)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxycyclopentane-1-carboxamide
Molecular weight451.004
Hydrogen bond acceptor4
Hydrogen bond donor3
XlogP3.8
SynonymsBDBM50436258
SCHEMBL12399000
Inchi KeyBPFQMWZMSDPOCI-ZSTWQFLISA-N
Inchi IDInChI=1S/C24H35ClN2O4/c1-15(2)20(26-21(29)18-6-5-7-19(18)28)22(30)27-13-12-24(31,23(3,4)14-27)16-8-10-17(25)11-9-16/h8-11,15,18-20,28,31H,5-7,12-14H2,1-4H3,(H,26,29)/t18-,19+,20-,24+/m1/s1
PubChem CID57991707
ChEMBLCHEMBL2398722
IUPHARN/A
BindingDB50436258
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
29512C-C chemokine receptor type 1P32246CCR1Homo sapiens (Human)355

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