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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

NameCHEMBL118544
Molecular formulaC36H45N3O6S
IUPAC name(4-nitrophenyl)methyl N-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Molecular weight647.831
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP7.2
SynonymsBDBM50148681
(4-nitrophenyl)methyl N-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Allyl-[1-(5-benzenesulfonyl-3,5-dimethyl-3-phenyl-hexyl)-piperidin-4-yl]-carbamic acid 4-nitro-benzyl ester
Allyl-[1-(5-benzenesulfonyl-3,5-dimethyl-3-phenyl-hexyl)-piperidin-4-yl]-carbamic acid, 4-nitro-benzyl ester
(4-nitrophenyl)methyl N-allyl-N-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenyl-hexyl]-4-piperidyl]carbamate
[ Show all ]
Inchi KeyAMVRDBMMKMRVFU-UHFFFAOYSA-N
Inchi IDInChI=1S/C36H45N3O6S/c1-5-23-38(34(40)45-27-29-16-18-32(19-17-29)39(41)42)31-20-24-37(25-21-31)26-22-36(4,30-12-8-6-9-13-30)28-35(2,3)46(43,44)33-14-10-7-11-15-33/h5-19,31H,1,20-28H2,2-4H3
PubChem CID483356
ChEMBLCHEMBL118544
IUPHARN/A
BindingDB50148681
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
IC5011000.0 nMPMID15177481BindingDB,ChEMBL

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