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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

NameCHEMBL112760
Molecular formulaC28H36BrN3O2
IUPAC name[4-[4-[(E)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
Molecular weight526.519
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP6.0
Synonyms[4-[4-[(E)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
4-[alpha-[(Z)-Methoxyimino]-4-bromobenzyl]-4'-methyl-1'-(2,6-dimethylbenzoyl)-1,4'-bi(piperidine)
BDBM50104929
Methanone, (4-bromophenyl)[1'-(2,6-dimethylbenzoyl)-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-methyloxime, (E)-
(E/Z)-{4-[(4-Bromo-phenyl)-methoxyimino-methyl]-4''-methyl-[1,4'']bipiperidinyl-1''-yl}-(2,6-dimethyl-phenyl)-methanone
[ Show all ]
Inchi KeyVCJCJIKWNXQAAJ-BXVZCJGGSA-N
Inchi IDInChI=1S/C28H36BrN3O2/c1-20-6-5-7-21(2)25(20)27(33)31-18-14-28(3,15-19-31)32-16-12-23(13-17-32)26(30-34-4)22-8-10-24(29)11-9-22/h5-11,23H,12-19H2,1-4H3/b30-26-
PubChem CID5479845
ChEMBLCHEMBL112760
IUPHARN/A
BindingDB50104929
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
Ki11.0 nMPMID11585437BindingDB
Ki25.0 nMPMID11585437, PMID14521412BindingDB,ChEMBL

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