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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

NameCHEMBL91374
Molecular formulaC29H32Cl2N2O4S2
IUPAC nameN-[2-(3,5-dichlorophenyl)-4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
Molecular weight607.605
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP5.7
Synonyms10-{3-(3,5-Dichlorophenyl)-4-[methyl(phenylsulfonyl)amino]butyl}spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1,1-dione
SCHEMBL8607734
BDBM50096577
N-[2-(3,5-dichlorophenyl)-4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
1''-[3-(3,5-dichlorophenyl)-4-methyl(phenyl)sulfonamido-(3S)-butyl]spiro[2,3-dihydrobenzo[b]thiophene-1,1-dioxide-3,4''-(hexahydropyridine)]
[ Show all ]
Inchi KeyAMUYEBYBXUGDJP-UHFFFAOYSA-N
Inchi IDInChI=1S/C29H32Cl2N2O4S2/c1-32(39(36,37)26-7-3-2-4-8-26)20-22(23-17-24(30)19-25(31)18-23)11-14-33-15-12-29(13-16-33)21-38(34,35)28-10-6-5-9-27(28)29/h2-10,17-19,22H,11-16,20-21H2,1H3
PubChem CID479847
ChEMBLCHEMBL91374
IUPHARN/A
BindingDB50096577
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
IC50110.0 nMPMID11206474BindingDB,ChEMBL

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