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Ligand

NameCHEMBL592940
Molecular formulaC31H39F2N5O2
IUPAC name[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(4,4-difluorocyclohexyl)methanone
Molecular weight551.683
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP3.8
SynonymsBDBM50305791
((3aR,6aS)-5-(2-(1-(4,4-difluorocyclohexanecarbonyl)-3-phenylazetidin-3-yl)ethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)(4,6-dimethylpyrimidin-5-yl)methanone
Inchi KeyAHIWFLCAIXYEJK-PLQXJYEYSA-N
Inchi IDInChI=1S/C31H39F2N5O2/c1-21-27(22(2)35-20-34-21)29(40)37-16-24-14-36(15-25(24)17-37)13-12-30(26-6-4-3-5-7-26)18-38(19-30)28(39)23-8-10-31(32,33)11-9-23/h3-7,20,23-25H,8-19H2,1-2H3/t24-,25+
PubChem CID46225515
ChEMBLCHEMBL592940
IUPHARN/A
BindingDB50305791
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
5592C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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