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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

NameCHEMBL432170
Molecular formulaC29H40F3N5O
IUPAC name(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone
Molecular weight531.668
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP5.1
Synonyms(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-1-piperidyl]methanone
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone
AC1MHPZH
(4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-methyl-4-[(S)-1-(4-trifluoromethyl-phenyl)-butyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
1-(4,6-Dimethyl-pyrimidin-5-yl)-1-(4-methyl-4-{(S)-3-methyl-4-[(S)-1-(4-trifluoromethyl-phenyl)-butyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
[ Show all ]
Inchi KeyAKVBPIBFLBXBAR-CPJSRVTESA-N
Inchi IDInChI=1S/C29H40F3N5O/c1-6-7-25(23-8-10-24(11-9-23)29(30,31)32)37-17-16-36(18-20(37)2)28(5)12-14-35(15-13-28)27(38)26-21(3)33-19-34-22(26)4/h8-11,19-20,25H,6-7,12-18H2,1-5H3/t20-,25-/m0/s1
PubChem CID3009353
ChEMBLCHEMBL432170
IUPHARN/A
BindingDB50145684
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki1.1 nMPMID15115380BindingDB,ChEMBL

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