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GPCR

NameC-C chemokine receptor type 5
SpeciesHomo sapiens (Human)
GeneCCR5
SynonymCD195
chemokine (C-C motif) receptor 5 (gene/pseudogene)
CHEMR13
CCR5
CCR-5
[ Show all ]
DiseaseHuman immunodeficiency virus infection
Length352
Amino acid sequenceMDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRFCKCCSIFQQEAPERASSVYTRSTGEQEISVGL
UniProtP51681
Protein Data Bank4mbs, 6aky, 6akx, 5uiw
GPCR-HGmod modelP51681
3D structure modelThis structure is from PDB ID 4mbs.
BioLiPBL0430746, BL0430745, BL0430742,BL0430744, BL0430741,BL0430743, BL0382816, BL0256313,BL0256315, BL0256312,BL0256314
Therapeutic Target DatabaseT72171
ChEMBLCHEMBL274
IUPHAR62
DrugBankBE0000911

Ligand

NameCHEMBL499729
Molecular formulaC32H51N5O4
IUPAC nameoxan-4-yl 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
Molecular weight569.791
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP4.5
SynonymsBDBM50254673
SCHEMBL3962689
tetrahydro-2H-pyran-4-yl 1-butyl-9-(1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
tetrahydropyran-4-yl 11-butyl-3-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methyl-4-piperidyl]-3,9-diazaspiro[5.5]undecane-9-carboxylate
Inchi KeyABQNGYAYTGTYRC-UHFFFAOYSA-N
Inchi IDInChI=1S/C32H51N5O4/c1-5-6-7-26-22-36(30(39)41-27-8-20-40-21-9-27)17-12-32(26)13-18-37(19-14-32)31(4)10-15-35(16-11-31)29(38)28-24(2)33-23-34-25(28)3/h23,26-27H,5-22H2,1-4H3
PubChem CID25230896
ChEMBLCHEMBL499729
IUPHARN/A
BindingDB50254673
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50349.0 nMPMID19014885BindingDB,ChEMBL

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