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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

NameCHEMBL310369
Molecular formulaC24H33N3O4S
IUPAC namemethyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]carbamate
Molecular weight459.605
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP3.5
SynonymsBDBM50104239
{1-[(S)-4-(Benzenesulfonyl-methyl-amino)-3-phenyl-butyl]-piperidin-4-yl}-carbamic acid methyl ester
Inchi KeyAAOGRFLITNLSTM-OAQYLSRUSA-N
Inchi IDInChI=1S/C24H33N3O4S/c1-26(32(29,30)23-11-7-4-8-12-23)19-21(20-9-5-3-6-10-20)13-16-27-17-14-22(15-18-27)25-24(28)31-2/h3-12,21-22H,13-19H2,1-2H3,(H,25,28)/t21-/m1/s1
PubChem CID44461785
ChEMBLCHEMBL310369
IUPHARN/A
BindingDB50104239
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50<1000.0 nMPMID11549450BindingDB,ChEMBL
IC501000.0 nMMed Chem Res, (2013) 22:3:1399ChEMBL

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