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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

NameCHEMBL205964
Molecular formulaC33H46Cl2N4O4S
IUPAC nameN-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
Molecular weight665.715
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP5.6
SynonymsN-(3-{4-[4-(tert-butylcarbamoyl)benzyl]piperidin-1-yl}propyl)-N-(3,4-dichlorophenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
4-Piperidinecarboxamide, N-(3,4-dichlorophenyl)-N-[3-[4-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]methyl]-1-piperidinyl]propyl]-1-(methylsulfonyl)-
N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]-1-piperidyl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonyl-piperidine-4-carboxamide
SCHEMBL4777831
BDBM50185974
Inchi KeyAFKBGLZHUWDUOY-UHFFFAOYSA-N
Inchi IDInChI=1S/C33H46Cl2N4O4S/c1-33(2,3)36-31(40)26-8-6-24(7-9-26)22-25-12-18-37(19-13-25)16-5-17-39(28-10-11-29(34)30(35)23-28)32(41)27-14-20-38(21-15-27)44(4,42)43/h6-11,23,25,27H,5,12-22H2,1-4H3,(H,36,40)
PubChem CID11527582
ChEMBLCHEMBL205964
IUPHARN/A
BindingDB50185974
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
IC5011.0 nMPMID16640339BindingDB,ChEMBL
IC5012.0 nMPMID16640339BindingDB,ChEMBL

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