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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

NameCHEMBL58004
Molecular formulaC30H37N5O2
IUPAC name(4,6-dimethyl-1-oxidopyrimidin-1-ium-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
Molecular weight499.659
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP4.2
Synonyms(4,6-dimethyl-1-oxidopyrimidin-1-ium-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
AC1MHPAQ
(4,6-dimethyl-1-oxy-pyrimidin-5-yl)-(4-diphenylamino-4''-methyl-[1,4'']bipiperidinyl-1''-yl)-methanone
BDBM50143741
[1,4'-Bipiperidin]-4-amine, 1'-[(4,6-dimethyl-1-oxido-5-pyrimidinyl)carbonyl]-4'-methyl-N,N-diphenyl-
[ Show all ]
Inchi KeyAZSCGFLVNBRMKE-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H37N5O2/c1-23-28(24(2)34(37)22-31-23)29(36)32-20-16-30(3,17-21-32)33-18-14-27(15-19-33)35(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22,27H,14-21H2,1-3H3
PubChem CID3008930
ChEMBLCHEMBL58004
IUPHARN/A
BindingDB50143741
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
IC502.9 nMPMID18267361, PMID15055994BindingDB,ChEMBL
IC5012.0 nMPMID15055994BindingDB,ChEMBL
IC5013.3 nMPMID15055994BindingDB,ChEMBL
IC5024.0 nMPMID15055994BindingDB,ChEMBL

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