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GLASS

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GPCR

Name	Metabotropic glutamate receptor 5
Species	Homo sapiens (Human)
Gene	GRM5
Synonym	mGlu5 receptor glutamate receptor GPRC1E mGluR5
Disease	Central nervous system disease Chronic neuropathic pain Fragile X syndrome Major depressive disorder; GERD; Chronic neuropathic pain Autism Anxiety disorder Alzheimer disease Unspecified Major depressive disorder Neuropathic pain; Migraine Neurological disease Mood disorder [ Show all ]
Length	1212
Amino acid sequence	MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNHRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMKTNFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL
UniProt	P41594
Protein Data Bank	4oo9, 5cgc, 5cgd, 6ffh, 6ffi, 6n4x, 6n4y, 6n50, 6n51, 3lmk
GPCR-HGmod model	N/A
3D structure model	This structure is from PDB ID 4oo9.
BioLiP	BL0176927,BL0176931, BL0176928,BL0176929,BL0176930, BL0281199, BL0322076, BL0322077, BL0407724, BL0438693, BL0438694, BL0438695,BL0438696,BL0438697, BL0407725, BL0438698,BL0438699
Therapeutic Target Database	T99347
ChEMBL	CHEMBL3227
IUPHAR	293
DrugBank	BE0001192

Ligand

Name	CTEP
Molecular formula	C19H13ClF3N3O
IUPAC name	2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
Molecular weight	391.778
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	5.6
Synonyms	FT-0749890 mGluR5 inhibitor W-5971 2-?chloro-?4-?((2,?5-?dimethyl-?1-?(4-?(trifluoromethoxy)?phenyl)?-?1H-?imidazol-?4-?yl)?ethynyl)?pyridine AKOS027301517 CHEMBL3410223 HMS3651N19 QC-11673 2340AH AS-17058 DTXSID50469986 KB-76209 SCHEMBL608379 C19H13ClF3N3O GTPL6408 MolPort-035-395-697 ZINC35996961 2-chloro-4-((2,5-dimethyl-1-(4-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)ethynyl)pyridine AM808005 compound 3 [PMID: 25565255] CTEP (RO4956371) HY-15445 RO 4956371 BCP06140 EX-A095 KS-000006G1 SW219465-1 1-(3,5-bis(trifluoromethyl)phenyl)-3-(4-bromo-2-(1h-tetrazol-5-yl)phenyl)thiourea 871362-31-1 GTPL6409 NCGC00386156-06 [3H]CTEP 2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine AOB87758 CS-0974 D0H2LI J-690373 s2861 BDBM50071375 [ Show all ]
Inchi Key	GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
PubChem CID	11646823
ChEMBL	CHEMBL3410223
IUPHAR	6409, 6408
BindingDB	50071375
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	6.4 - 11.4 nM	PMID21849627	IUPHAR
IC50	10.0 nM	PMID25565255	BindingDB
IC50	10.0 nM	PMID25565255	ChEMBL
Kd	1.7 nM	PMID21849627	IUPHAR
Ki	16.4 - 20.0 nM	PMID21849627, PMID25565255	IUPHAR
Ki	20.0 nM	PMID25565255	BindingDB,ChEMBL

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