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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

NameCHEMBL480890
Molecular formulaC34H45N3O2S
IUPAC name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
Molecular weight559.813
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP5.2
SynonymsBDBM50249493
(R)-2-((3S,4S)-3-((4-(2-benzyl-4-ethylthiazol-5-yl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-4-methylpentanoic acid
Inchi KeyAKDBQZUOKGFQSF-ILJQZKEFSA-N
Inchi IDInChI=1S/C34H45N3O2S/c1-4-30-33(40-32(35-30)20-25-11-7-5-8-12-25)27-15-17-36(18-16-27)21-28-22-37(31(34(38)39)19-24(2)3)23-29(28)26-13-9-6-10-14-26/h5-14,24,27-29,31H,4,15-23H2,1-3H3,(H,38,39)/t28-,29+,31+/m0/s1
PubChem CID44565854
ChEMBLCHEMBL480890
IUPHARN/A
BindingDB50249493
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.

Experimental Data

ParameterValueReferenceDatabase source
IC501.0 nMPMID18538451BindingDB,ChEMBL

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