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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	CHEMBL3770677
Molecular formula	C27H31N3O2
IUPAC name	(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide
Molecular weight	429.564
Hydrogen bond acceptor	4
Hydrogen bond donor	4
XlogP	4.6
Synonyms	BDBM50148909
Inchi Key	AJEOBNISERORCF-UKILVPOCSA-N
Inchi ID	InChI=1S/C27H31N3O2/c1-17-13-26(31)18(2)12-21(17)16-23(28)27(32)30-25-10-11-29-24-9-8-20(15-22(24)25)14-19-6-4-3-5-7-19/h3-9,12-13,15,23,25,29,31H,10-11,14,16,28H2,1-2H3,(H,30,32)/t23-,25+/m0/s1
PubChem CID	127028436
ChEMBL	CHEMBL3770677
IUPHAR	N/A
BindingDB	50148909
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	370.0 nM	PMID26713104	BindingDB,ChEMBL
Ki	730.0 nM	PMID26713104	BindingDB,ChEMBL
max activation	22.0 %	PMID26713104	ChEMBL

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