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GPCR

Name	C-C chemokine receptor type 2
Species	Homo sapiens (Human)
Gene	CCR2
Synonym	MCP-1-R Monocyte chemoattractant protein 1 receptor CKR2 MCP-1 receptor chemokine receptor CCR2 C-C CKR-2 CC CKR2 CC-CKR-2 CCR-2 CCR2 CCR2A CCR2B CD192 chemokine (C-C motif) receptor 2 [ Show all ]
Disease	Chronic obstructive pulmonary disease Neuropathic pain Multiple scierosis Metastatic cancer; Multiple scierosis Inflammatory disease Diabetic nephropathy Obese insulin-resistant disorders; Rheumatoid arthritis Atherosclerosis Arthritis Rheumatoid arthritis Arteriosclerosis Alzheimer disease [ Show all ]
Length	374
Amino acid sequence	MLSTSRSRFIRNTNESGEEVTTFFDYDYGAPCHKFDVKQIGAQLLPPLYSLVFIFGFVGNMLVVLILINCKKLKCLTDIYLLNLAISDLLFLITLPLWAHSAANEWVFGNAMCKLFTGLYHIGYFGGIFFIILLTIDRYLAIVHAVFALKARTVTFGVVTSVITWLVAVFASVPGIIFTKCQKEDSVYVCGPYFPRGWNNFHTIMRNILGLVLPLLIMVICYSGILKTLLRCRNEKKRHRAVRVIFTIMIVYFLFWTPYNIVILLNTFQEFFGLSNCESTSQLDQATQVTETLGMTHCCINPIIYAFVGEKFRSLFHIALGCRIAPLQKPVCGGPGVRPGKNVKVTTQGLLDGRGKGKSIGRAPEASLQDKEGA
UniProt	P41597
Protein Data Bank	6gpx, 6gps
GPCR-HGmod model	P41597
3D structure model	This structure is from PDB ID 6gpx.
BioLiP	BL0437328,BL0437329, BL0437327, BL0437326, BL0437325
Therapeutic Target Database	T89988
ChEMBL	CHEMBL4015
IUPHAR	59
DrugBank	N/A

Ligand

Name	TAK-779
Molecular formula	C33H39ClN2O2
IUPAC name	dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride
Molecular weight	531.137
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	None
Synonyms	HY-13406 TAK 779 BQW1Y9KIIP N,N-dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)-N-(4-tetrahydropyranyl)-ammonium chloride UNII-BQW1Y9KIIP 2H-Pyran-4-aminium, N,N-dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-, chloride CHEMBL41275 N,N-Dimethyl-N-(4-(2-(p-tolyl)-6,7-dihydro-5H-benzo[7]annulene-8-carboxamido)benzyl)tetrahydro-2H-pyran-4-aminium chloride AKOS027307809 E-921 KB-80795 TAK 799 229005-80-5 C33H39N2O2.Cl N,N-dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)-N-(4-tetrahydropyranyl)ammonium chloride VDALIBWXVQVFGZ-UHFFFAOYSA-N 4079AH CS-2026 SCHEMBL48548 BCP28073 EX-A1924 LS-184219 2H-Oyran-4-aminium, N-((4-(((6,7-dihydro-2-(4-methylphenyl)-5H-benzocyclohepten-8-yl)carbonyl)amino)phenyl)methyl)tetrahydro-N,N-dimethyl- N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride AC1L4DMK dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium chloride [ Show all ]
Inchi Key	VDALIBWXVQVFGZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C33H38N2O2.ClH/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32;/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3;1H
PubChem CID	183789
ChEMBL	CHEMBL41275
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. Partition coefficient log P of this ligand is not available.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.03 nM	PMID17715128	ChEMBL
IC50	0.08 nM	PMID17715128	ChEMBL
IC50	0.25 nM	PMID17715128	ChEMBL
IC50	0.95 nM	PMID25766632	ChEMBL
IC50	27.0 nM	PMID10969972, PMID10821717, Med Chem Res, (2011) 20:9:1704, PMID22931505, PMID12954060, PMID11931608	ChEMBL
IC50	28.0 nM	PMID19237282	ChEMBL
Inhibition	38.1 %	PMID17715128	ChEMBL
Inhibition	90.7 %	PMID17715128	ChEMBL
Inhibition	91.3 %	PMID17715128	ChEMBL
Ki	2.0 nM	PMID25766632	ChEMBL
Ki	2.63 nM	PMID12954060	ChEMBL
Ki	4.169 nM	PMID12954060	ChEMBL
Ki	6.918 nM	PMID12954060	ChEMBL
Ki	9.772 nM	PMID12954060	ChEMBL
Ki	12.59 nM	PMID12954060	ChEMBL
Ki	17.78 nM	PMID12954060	ChEMBL
Ki	21.38 nM	PMID12954060	ChEMBL
Ki	27.54 nM	PMID12954060	ChEMBL
Ki	28.84 nM	PMID12954060	ChEMBL
Ki	104.71 nM	PMID12954060	ChEMBL
Ki	147.91 nM	PMID12954060	ChEMBL
Ki	181.97 nM	PMID12954060	ChEMBL
Ki	1348.96 nM	PMID12954060	ChEMBL
pKb	9.53 -	PMID12954060	ChEMBL