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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

NameCHEMBL505595
Molecular formulaC34H51N5O3
IUPAC name5-[4-[5-butyl-3-(oxane-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile
Molecular weight577.814
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP4.7
SynonymsSCHEMBL4123857
5-[4-[11-butyl-9-(tetrahydropyran-4-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-piperidine-1-carbonyl]-4,6-dimethyl-pyridine-2-carbonitrile
5-(4-(7-butyl-9-(tetrahydro-2H-pyran-4-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl)-4-methylpiperidine-1-carbonyl)-4,6-dimethylpicolinonitrile
BDBM50254672
Inchi KeyANPTZVJWLKOADS-UHFFFAOYSA-N
Inchi IDInChI=1S/C34H51N5O3/c1-5-6-7-28-24-38(31(40)27-8-20-42-21-9-27)17-12-34(28)13-18-39(19-14-34)33(4)10-15-37(16-11-33)32(41)30-25(2)22-29(23-35)36-26(30)3/h22,27-28H,5-21,24H2,1-4H3
PubChem CID25230770
ChEMBLCHEMBL505595
IUPHARN/A
BindingDB50254672
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50217.0 nMPMID19014885BindingDB,ChEMBL

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