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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

NameCHEMBL460630
Molecular formulaC28H37N3O3
IUPAC nameN-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
Molecular weight463.622
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP3.9
SynonymsBDBM50276448
N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]-1-piperidyl]-1-phenyl-propyl]cyclobutanecarboxamide
(S)-N-(3-(4-(2-(4-methoxyphenyl)acetamido)piperidin-1-yl)-1-phenylpropyl)cyclobutanecarboxamide
SCHEMBL5862111
Inchi KeyASIKSLWAHFCDDC-SANMLTNESA-N
Inchi IDInChI=1S/C28H37N3O3/c1-34-25-12-10-21(11-13-25)20-27(32)29-24-14-17-31(18-15-24)19-16-26(22-6-3-2-4-7-22)30-28(33)23-8-5-9-23/h2-4,6-7,10-13,23-24,26H,5,8-9,14-20H2,1H3,(H,29,32)(H,30,33)/t26-/m0/s1
PubChem CID44590584
ChEMBLCHEMBL460630
IUPHARN/A
BindingDB50276448
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC5048.0 nMPMID19171484BindingDB,ChEMBL

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