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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

NameCHEMBL331140
Molecular formulaC29H38BrN3O2
IUPAC name[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
Molecular weight540.546
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP6.4
SynonymsBDBM50104935
Methanone, (4-bromophenyl)[1'-(2,6-dimethylbenzoyl)-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (E)-
(E)-{4-[(4-Bromo-phenyl)-ethoxyimino-methyl]-4''-methyl-[1,4'']bipiperidinyl-1''-yl}-(2,6-dimethyl-phenyl)-methanone
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
(Z)-{4-[(4-Bromo-phenyl)-ethoxyimino-methyl]-4''-methyl-[1,4'']bipiperidinyl-1''-yl}-(2,6-dimethyl-phenyl)-methanone
[ Show all ]
Inchi KeyKFNRGFZWGOCXDB-QVTSOHHYSA-N
Inchi IDInChI=1S/C29H38BrN3O2/c1-5-35-31-27(23-9-11-25(30)12-10-23)24-13-17-33(18-14-24)29(4)15-19-32(20-16-29)28(34)26-21(2)7-6-8-22(26)3/h6-12,24H,5,13-20H2,1-4H3/b31-27-
PubChem CID5479843
ChEMBLCHEMBL331140
IUPHARN/A
BindingDB50104935
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
Ki2.0 nMPMID14521412BindingDB,ChEMBL
Ki48.0 nMPMID11585437, PMID14521412BindingDB,ChEMBL

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