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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

NameCHEMBL309922
Molecular formulaC30H38N4O3S
IUPAC name1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-benzylurea
Molecular weight534.719
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP4.4
SynonymsBenzenesulfonamide, N-methyl-N-[2-phenyl-4-[4-[[[(phenylmethyl)amino]carbonyl]amino]-1-piperidinyl]butyl]-
1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-3-benzyl-urea
N-{4-[4-(3-Benzyl-ureido)-piperidin-1-yl]-2-phenyl-butyl}-N-methyl-benzenesulfonamide
AC1L9YP7
1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-benzylurea
[ Show all ]
Inchi KeyAARBZINJGYTIMT-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H38N4O3S/c1-33(38(36,37)29-15-9-4-10-16-29)24-27(26-13-7-3-8-14-26)17-20-34-21-18-28(19-22-34)32-30(35)31-23-25-11-5-2-6-12-25/h2-16,27-28H,17-24H2,1H3,(H2,31,32,35)
PubChem CID478440
ChEMBLCHEMBL309922
IUPHARN/A
BindingDB50104268
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC502.512 nMMed Chem Res, (2013) 22:3:1399ChEMBL
IC50100.0 nMPMID11549450BindingDB,ChEMBL

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