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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

NameCHEMBL263529
Molecular formulaC37H51FN4O2
IUPAC name(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
Molecular weight602.839
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP5.2
SynonymsBDBM50141968
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-isopropylphenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-butanoic acid
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
AC1LAMBA
(2R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-isopropylbenzyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
[ Show all ]
Inchi KeyALNIPKRVLOOYCX-LYEZUSGXSA-N
Inchi IDInChI=1S/C37H51FN4O2/c1-7-42-34(21-32(39-42)19-26-11-13-27(14-12-26)25(2)3)28-15-17-40(18-16-28)22-30-23-41(35(36(43)44)37(4,5)6)24-33(30)29-9-8-10-31(38)20-29/h8-14,20-21,25,28,30,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t30-,33+,35-/m0/s1
PubChem CID516291
ChEMBLCHEMBL263529
IUPHARN/A
BindingDB50141968
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
IC500.6 nMPMID15012999BindingDB
IC500.6 nMPMID15012999ChEMBL

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