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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	CHEMBL1256748
Molecular formula	C22H32N2O2
IUPAC name	N-methyl-2-phenyl-N-[(5S,7S,8S)-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide
Molecular weight	356.51
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	3.0
Synonyms	BDBM50381677
Inchi Key	PGJPPWQHDNODBR-JAXLGGSGSA-N
Inchi ID	InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)20-17-22(11-7-15-26-22)12-10-19(20)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22+/m0/s1
PubChem CID	52947240
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50381677
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	8.0 nM	PMID25248680	BindingDB
EC50	12.0 nM	PMID25062506	BindingDB
EC50	13.0 nM	PMID22464684	BindingDB
EC50	26.0 nM	PMID23134120, PMID12672258	BindingDB
EC50	28.0 nM	PMID23200250	BindingDB
EC50	60.0 nM	PMID24657054	BindingDB
EC50	80.0 nM	PMID24856182, PMID20441176	BindingDB
EC50	207.0 nM	PMID17580847	BindingDB
EC50	534.0 nM	PMID24613457	BindingDB
IC50	8.0 nM	PMID20426456	BindingDB
Ki	0.3 nM	PMID23134120, PMID12672258	BindingDB
Ki	1.1 nM	PMID24657054, PMID12930147	BindingDB
Ki	1.6 nM	PMID21866885	BindingDB
Ki	3.5 nM	PMID25599950, PMID22341895	BindingDB

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