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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	CHEMBL1683074
Molecular formula	C25H37F3N4O3
IUPAC name	[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
Molecular weight	498.591
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	3.0
Synonyms	((1S,3R)-1-isopropyl-3-((3S,4S)-3-methoxytetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone BDBM50337619 PF-903 ((3S,4S)-N-[(1R,3S)-3-isopropyl-3-({4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}carbonyl)cyclopentyl]-3-methoxytetrahydro-2H-pyran-4-amine
Inchi Key	DQWSENNLMPJNRJ-WHLIWEHUSA-N
Inchi ID	InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-19(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,17,19-21,30H,4,6-7,9-13,15-16H2,1-3H3/t19-,20+,21-,24+/m1/s1
PubChem CID	50992246
ChEMBL	CHEMBL1683074
IUPHAR	N/A
BindingDB	50337619
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	3.0 nM	PMID21315584, PMID21295478, PMID21316220	BindingDB,ChEMBL
IC50	3.2 nM	PMID21315584, PMID21295478	BindingDB,ChEMBL
IC50	3.9 nM	PMID21315584, PMID21295478	BindingDB,ChEMBL
INH	3.9 nM	PMID21316220	ChEMBL

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