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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

NameCHEMBL1288880
Molecular formulaC41H49ClF5N5O4S
IUPAC name1-[1-[2-[1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluorobenzoyl]-4-(3-fluorophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
Molecular weight838.376
Hydrogen bond acceptor11
Hydrogen bond donor2
XlogP7.7
Synonyms1-allyl-1-[1-[2-[1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluoro-benzoyl]-4-(3-fluorophenyl)-4-piperidyl]ethyl]-4-piperidyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
BDBM50331642
N-tert-Butyl-4-chloro-2-fluoro-5-{[4-(3-fluorophenyl)-4-{2-[4-(prop-2-en-1-yl{[4-(trifluoromethyl)benzyl]carbamoyl}amino)piperidin-1-yl]ethyl}piperidin-1-yl]carbonyl}benzenesulfonamide
5-(4-(2-(4-(1-allyl-3-(4-(trifluoromethyl)benzyl)ureido)piperidin-1-yl)ethyl)-4-(3-fluorophenyl)piperidine-1-carbonyl)-N-tert-butyl-4-chloro-2-fluorobenzenesulfonamide
Inchi KeyAPZBZVHKLFMHLS-UHFFFAOYSA-N
Inchi IDInChI=1S/C41H49ClF5N5O4S/c1-5-18-52(38(54)48-27-28-9-11-29(12-10-28)41(45,46)47)32-13-19-50(20-14-32)21-15-40(30-7-6-8-31(43)24-30)16-22-51(23-17-40)37(53)33-25-36(35(44)26-34(33)42)57(55,56)49-39(2,3)4/h5-12,24-26,32,49H,1,13-23,27H2,2-4H3,(H,48,54)
PubChem CID52944587
ChEMBLCHEMBL1288880
IUPHARN/A
BindingDB50331642
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC506.9 nMPMID21035337BindingDB,ChEMBL
IC5042.0 nMPMID21035337BindingDB,ChEMBL

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