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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	CHEMBL41366
Molecular formula	C20H23ClN2O3
IUPAC name	N-[(7R,7aR)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-chloroprop-2-enamide
Molecular weight	374.865
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	3.3
Synonyms	1N-[10-hydroxy-4-methyl-(13R,14R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-yl]-2-chloroacrylamide BDBM50287331
Inchi Key	VGEFGSWMGRTTKI-SDXGEFGESA-N
Inchi ID	InChI=1S/C20H23ClN2O3/c1-10(21)19(25)22-13-5-4-12-14-9-11-3-6-15(24)17-16(11)20(12,18(13)26-17)7-8-23(14)2/h3,6,12-14,18,24H,1,4-5,7-9H2,2H3,(H,22,25)/t12?,13-,14?,18+,20?/m1/s1
PubChem CID	44286876
ChEMBL	CHEMBL41366
IUPHAR	N/A
BindingDB	50287331
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	26.0 nM	, Bioorg. Med. Chem. Lett., (1996) 6:13:1563	BindingDB,ChEMBL

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