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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

NameCHEMBL322693
Molecular formulaC27H35FN2O2
IUPAC name(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
Molecular weight438.587
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP3.1
Synonyms(2R)-2-[(3S)-3alpha-[4-(4-Fluorophenyl)piperidinomethyl]-4beta-phenylpyrrolizino]-3-methylbutyric acid
BDBM50119330
(R)-2-((3S,4S)-3-((4-(4-fluorophenyl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-3-methylbutanoic acid
(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-3-methyl-butanoic acid
(R)-2-{(3S,4S)-3-[4-(4-Fluoro-phenyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-3-methyl-butyric acid
[ Show all ]
Inchi KeyAIEWGCAUTFKWHF-SKBVVQJISA-N
Inchi IDInChI=1S/C27H35FN2O2/c1-19(2)26(27(31)32)30-17-23(25(18-30)22-6-4-3-5-7-22)16-29-14-12-21(13-15-29)20-8-10-24(28)11-9-20/h3-11,19,21,23,25-26H,12-18H2,1-2H3,(H,31,32)/t23-,25+,26+/m0/s1
PubChem CID501058
ChEMBLCHEMBL322693
IUPHARN/A
BindingDB50119330
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
IC5035.97 nMPMID18538451ChEMBL
IC5036.0 nMPMID12270193, PMID18538451BindingDB,ChEMBL

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