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GLASS

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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	CHEMBL401009
Molecular formula	C25H31F3N4O3
IUPAC name	N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Molecular weight	492.543
Hydrogen bond acceptor	7
Hydrogen bond donor	4
XlogP	3.4
Synonyms	BDBM50219902 SCHEMBL5112814 (S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(isopropylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
Inchi Key	BRRZJXMTXJQZFT-NRFANRHFSA-N
Inchi ID	InChI=1S/C25H31F3N4O3/c1-15(2)31-24(35)21(13-29-12-19-9-8-16(3)10-17(19)4)32-22(33)14-30-23(34)18-6-5-7-20(11-18)25(26,27)28/h5-11,15,21,29H,12-14H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/t21-/m0/s1
PubChem CID	10206776
ChEMBL	CHEMBL401009
IUPHAR	N/A
BindingDB	50219902
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	170.0 nM	PMID17720492	BindingDB,ChEMBL

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