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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

NameCHEMBL310106
Molecular formulaC34H43ClN4O5S
IUPAC name(3-carbamoylphenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-propylcarbamate
Molecular weight655.251
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP5.6
Synonyms(3-carbamoylphenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-propylcarbamate
{1-[(S)-4-(Benzenesulfonyl-methyl-amino)-3-(3-chloro-phenyl)-butyl]-piperidin-4-yl}-propyl-carbamic acid 3-carbamoyl-benzyl ester
BDBM50104273
Carbamic acid, [1-[(3S)-3-(3-chlorophenyl)-4-[methyl(phenylsulfonyl)amino]butyl]-4-piperidinyl]propyl-, [3-(aminocarbonyl)phenyl]methyl ester
N-Propyl-N-[1-[(3S)-3-(3-chlorophenyl)-4-[methyl(phenylsulfonyl)amino]butyl]-4-piperidinyl]carbamic acid 3-(aminocarbonyl)benzyl ester
[ Show all ]
Inchi KeyAETDPCXHZHTWQD-GDLZYMKVSA-N
Inchi IDInChI=1S/C34H43ClN4O5S/c1-3-18-39(34(41)44-25-26-9-7-11-28(22-26)33(36)40)31-16-20-38(21-17-31)19-15-29(27-10-8-12-30(35)23-27)24-37(2)45(42,43)32-13-5-4-6-14-32/h4-14,22-23,29,31H,3,15-21,24-25H2,1-2H3,(H2,36,40)/t29-/m1/s1
PubChem CID486605
ChEMBLCHEMBL310106
IUPHARN/A
BindingDB50104273
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
IC500.8 nMPMID11549450BindingDB
IC500.8 nMPMID11549450ChEMBL

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