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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

NameCHEMBL170717
Molecular formulaC33H39Cl2FN4O2
IUPAC name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Molecular weight613.599
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP5.4
Synonyms(2R)-Cyclohexyl[(3S,4S)-3-({4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
BDBM50141847
Cyclohexyl-[3-{4-[5-(2,4-dichloro-phenyl)-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-acetic acid
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
[ Show all ]
Inchi KeyAXEFQHJHLHVSPB-RZBJZMOUSA-N
Inchi IDInChI=1S/C33H39Cl2FN4O2/c34-25-9-10-27(29(35)16-25)31-17-30(37-38-31)21-11-13-39(14-12-21)18-24-19-40(20-28(24)23-7-4-8-26(36)15-23)32(33(41)42)22-5-2-1-3-6-22/h4,7-10,15-17,21-22,24,28,32H,1-3,5-6,11-14,18-20H2,(H,37,38)(H,41,42)/t24-,28+,32+/m0/s1
PubChem CID516350
ChEMBLCHEMBL170717
IUPHARN/A
BindingDB50141847
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
IC509.0 nMPMID15012997BindingDB,ChEMBL

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