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Ligand

NameCHEMBL3219779
Molecular formulaC45H69F2N9O7
IUPAC name4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[7-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]heptylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
Molecular weight886.1
Hydrogen bond acceptor12
Hydrogen bond donor5
XlogP4.1
SynonymsN/A
Inchi KeyYMPXNWVXTASQGZ-FIUDAGRWSA-N
Inchi IDInChI=1S/C45H69F2N9O7/c1-30(2)43-54-53-31(3)56(43)37-24-35-14-15-36(25-37)55(35)23-18-38(52-44(61)33-16-19-45(46,47)20-17-33)32-10-12-34(13-11-32)51-42(60)29-63-28-41(59)50-22-9-7-5-6-8-21-49-40(58)27-62-26-39(57)48-4/h10-13,30,33,35-38H,5-9,14-29H2,1-4H3,(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,52,61)/t35?,36?,37?,38-/m0/s1
PubChem CID90666577
ChEMBLCHEMBL3219779
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
413835C-C chemokine receptor type 5P61813CCR5Macaca mulatta (Rhesus macaque)352
413836C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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