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GLASS

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GPCR

Name	Kappa-type opioid receptor
Species	Homo sapiens (Human)
Gene	OPRK1
Synonym	K-OR-1 KOPr OP2 KOP KOR-1 Kappa receptor [ Show all ]
Disease	Obesity Opiate dependence Inflammatory bowel disease Erythema Diarrhea-predominant IBS Unspecified Bipolar disorder Alcohol use disorders Pain Substance dependence Neurodegenerative disease [ Show all ]
Length	380
Amino acid sequence	MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV
UniProt	P41145
Protein Data Bank	6b73, 4djh
GPCR-HGmod model	P41145
3D structure model	This structure is from PDB ID 6b73.
BioLiP	BL0402244,BL0402246, BL0224693,BL0224694, BL0402243,BL0402245
Therapeutic Target Database	T60693
ChEMBL	CHEMBL237
IUPHAR	318
DrugBank	BE0000632

Ligand

Name	MLS000039260
Molecular formula	C14H14N4O3
IUPAC name	4-(methoxymethyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)amino]-1H-pyrimidin-6-one
Molecular weight	286.291
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	0.9
Synonyms	CHEMBL1492017 Oprea1_213976 6-(methoxymethyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)amino]pyrimidin-4-ol HMS2177P12 STL163811 BDBM43348 NCGC00021073-01 cid_659383 Oprea1_438899 AC1LD0RC MCULE-4669291953 NCGC00021073-02 6-(methoxymethyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)amino]-1H-pyrimidin-4-one DNDI1417132 SMR000040429 AKOS005715777 [ Show all ]
Inchi Key	AYNYOFBZPWQVCY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H14N4O3/c1-8-3-4-10-11(5-8)21-14(16-10)18-13-15-9(7-20-2)6-12(19)17-13/h3-6H,7H2,1-2H3,(H2,15,16,17,18,19)
PubChem CID	135449568
ChEMBL	CHEMBL1492017
IUPHAR	N/A
BindingDB	43348
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	<32000.0 nM	PubChem BioAssay data set	ChEMBL
IC50	7120.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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