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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

NameCHEMBL118196
Molecular formulaC34H44N2O4S
IUPAC namebenzyl N-[1-[5-(benzenesulfonyl)-3-methyl-3-phenylhexyl]piperidin-4-yl]-N-ethylcarbamate
Molecular weight576.796
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP7.0
Synonymsbenzyl ethyl{1-[3-methyl-3-phenyl-5-(phenylsulfonyl)hexyl]piperidin-4-yl}carbamate
AC1LA896
[1-(5-Benzenesulfonyl-3-methyl-3-phenyl-hexyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
benzyl N-[1-[5-(benzenesulfonyl)-3-methyl-3-phenyl-hexyl]-4-piperidyl]-N-ethyl-carbamate
BDBM50148684
[ Show all ]
Inchi KeyAYVFJDPITYUMTH-UHFFFAOYSA-N
Inchi IDInChI=1S/C34H44N2O4S/c1-4-36(33(37)40-27-29-14-8-5-9-15-29)31-20-23-35(24-21-31)25-22-34(3,30-16-10-6-11-17-30)26-28(2)41(38,39)32-18-12-7-13-19-32/h5-19,28,31H,4,20-27H2,1-3H3
PubChem CID483354
ChEMBLCHEMBL118196
IUPHARN/A
BindingDB50148684
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
IC506800.0 nMPMID15177481BindingDB,ChEMBL

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