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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

NameCHEMBL234843
Molecular formulaC21H24BrClN2O3
IUPAC namemethyl N-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]carbamate
Molecular weight467.788
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP4.8
SynonymsCarbamic acid, [1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-piperidinyl]-, methyl ester
methyl 1-(2-(4-chlorobenzyloxy)-5-bromobenzyl)piperidin-4-ylcarbamate
AYIBIKRCBZSMCC-UHFFFAOYSA-N
methyl N-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-piperidyl]carbamate
BDBM50205749
[ Show all ]
Inchi KeyAYIBIKRCBZSMCC-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H24BrClN2O3/c1-27-21(26)24-19-8-10-25(11-9-19)13-16-12-17(22)4-7-20(16)28-14-15-2-5-18(23)6-3-15/h2-7,12,19H,8-11,13-14H2,1H3,(H,24,26)
PubChem CID44431951
ChEMBLCHEMBL234843
IUPHARN/A
BindingDB50205749
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
IC50399.94 nMMed Chem Res, (2013) 22:3:1356ChEMBL
IC50400.0 nMPMID17314043BindingDB,ChEMBL

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