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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

NameCHEMBL161093
Molecular formulaC33H40N2O
IUPAC name(2S,3aS,4S,5S)-2,4-diphenyl-5-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
Molecular weight480.696
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP7.6
Synonyms(2S,3aS,4S,5S)-2,4-Diphenyl-5-[4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-hexahydro-pyrrolo[1,2-b]isoxazole
(2S,3aalpha)-2alpha,4alpha-Diphenyl-5beta-[4-(3-phenylpropyl)piperidinomethyl]hexahydropyrrolo[1,2-b]isoxazole
BDBM50110099
Inchi KeyATQZSLPBLOHQLC-ZWDYZTTJSA-N
Inchi IDInChI=1S/C33H40N2O/c1-4-11-26(12-5-1)13-10-14-27-19-21-34(22-20-27)24-30-25-35-31(33(30)29-17-8-3-9-18-29)23-32(36-35)28-15-6-2-7-16-28/h1-9,11-12,15-18,27,30-33H,10,13-14,19-25H2/t30-,31-,32-,33+/m0/s1
PubChem CID44373852
ChEMBLCHEMBL161093
IUPHARN/A
BindingDB50110099
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC505.0 nMPMID11844699BindingDB,ChEMBL

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