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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

NameCHEMBL58248
Molecular formulaC33H39N5O2
IUPAC name4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile
Molecular weight537.708
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP4.4
SynonymsBDBM50143737
4-({[1''-(2,4-Dimethyl-1-oxy-pyridine-3-carbonyl)-4''-methyl-[1,4'']bipiperidinyl-4-yl]-phenyl-amino}-methyl)-benzonitrile
Benzonitrile, 4-[[[1'-[(2,4-dimethyl-1-oxido-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]phenylamino]methyl]-
4-[(N-[1-[1-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-carbonyl)-4-methyl-4-piperidyl]-4-piperidyl]anilino)methyl]benzonitrile
AC1MHP8O
[ Show all ]
Inchi KeyAOWLRXYVDVTOJD-UHFFFAOYSA-N
Inchi IDInChI=1S/C33H39N5O2/c1-25-13-20-38(40)26(2)31(25)32(39)35-21-16-33(3,17-22-35)36-18-14-30(15-19-36)37(29-7-5-4-6-8-29)24-28-11-9-27(23-34)10-12-28/h4-13,20,30H,14-19,21-22,24H2,1-3H3
PubChem CID3008905
ChEMBLCHEMBL58248
IUPHARN/A
BindingDB50143737
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC503.8 nMPMID15055994BindingDB,ChEMBL
IC50140.0 nMPMID15055994BindingDB,ChEMBL
IC50350.0 nMPMID15055994BindingDB,ChEMBL

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