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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

NameCHEMBL316073
Molecular formulaC29H31ClN2O
IUPAC name(4-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
Molecular weight459.03
Hydrogen bond acceptor2
Hydrogen bond donor0
XlogP6.1
Synonyms(+/-)-rel-Piperidine, 1-[[(3S,4S)-1-(4-chlorobenzoyl)-4-phenyl-3-pyrrolidinyl]methyl]-4-phenyl-
(4-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
AC1LAK9H
(4-Chloro-phenyl)-[(3S,4S)-3-phenyl-4-(4-phenyl-piperidin-1-ylmethyl)-pyrrolidin-1-yl]-methanone
(4-chlorophenyl){(3s,4s)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl}methanone
[ Show all ]
Inchi KeyAAEHNXBQLULMSR-XTEPFMGCSA-N
Inchi IDInChI=1S/C29H31ClN2O/c30-27-13-11-25(12-14-27)29(33)32-20-26(28(21-32)24-9-5-2-6-10-24)19-31-17-15-23(16-18-31)22-7-3-1-4-8-22/h1-14,23,26,28H,15-21H2/t26-,28+/m0/s1
PubChem CID489810
ChEMBLCHEMBL316073
IUPHARN/A
BindingDB50105509
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC50750.0 nMPMID11591514BindingDB,ChEMBL

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