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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

NameCHEMBL172944
Molecular formulaC39H47FN4O2
IUPAC name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-ethyl-5-naphthalen-1-ylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Molecular weight622.829
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP5.7
Synonyms(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-(1-naphthyl)pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
AC1LAMFY
(2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(1-naphthyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
BDBM50141857
Cyclohexyl-[3-[4-(2-ethyl-5-naphthalen-1-yl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-acetic acid
[ Show all ]
Inchi KeyABERAISYKNNXRL-PHYCXYHLSA-N
Inchi IDInChI=1S/C39H47FN4O2/c1-2-44-37(23-36(41-44)34-17-9-13-27-10-6-7-16-33(27)34)28-18-20-42(21-19-28)24-31-25-43(26-35(31)30-14-8-15-32(40)22-30)38(39(45)46)29-11-4-3-5-12-29/h6-10,13-17,22-23,28-29,31,35,38H,2-5,11-12,18-21,24-26H2,1H3,(H,45,46)/t31-,35+,38+/m0/s1
PubChem CID516349
ChEMBLCHEMBL172944
IUPHARN/A
BindingDB50141857
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
IC5016.0 nMPMID15012997BindingDB,ChEMBL

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