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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

NameCHEMBL90272
Molecular formulaC25H33Cl2N3O3S2
IUPAC name(2S)-2-(3,4-dichlorophenyl)-N-(dimethylsulfamoyl)-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-amine
Molecular weight558.577
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP3.9
Synonyms1'-[(3S)-3-(3,4-Dichlorophenyl)-4-[methyl(dimethylaminosulfonyl)amino]butyl]spiro[1-benzothiophene-3(2H),4'-piperidine]1-oxide
BDBM50096518
(2S)-2-(3,4-dichlorophenyl)-N-(dimethylsulfamoyl)-N-methyl-4-(1-oxospiro[2H-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-amine
1''-[3-(3,4-dichlorophenyl)-4-methyl(dimethylamino)sulfonamido-(3S)-butyl]spiro[2,3-dihydrobenzo[b]thiophene-1-oxide-3,4''-(hexahydropyridine)]
AC1L9YS4
[ Show all ]
Inchi KeyAXMFPMPIDBXVKP-DKVUXROGSA-N
Inchi IDInChI=1S/C25H33Cl2N3O3S2/c1-28(2)35(32,33)29(3)17-20(19-8-9-22(26)23(27)16-19)10-13-30-14-11-25(12-15-30)18-34(31)24-7-5-4-6-21(24)25/h4-9,16,20H,10-15,17-18H2,1-3H3/t20-,34?/m1/s1
PubChem CID478493
ChEMBLCHEMBL90272
IUPHARN/A
BindingDB50096518
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50340.0 nMPMID11206473BindingDB,ChEMBL
IC502697.74 nMMed Chem Res, (2012) 21:10:3246ChEMBL

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