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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	DQCKKXVULJGBQN-UHFFFAOYSA-N
Molecular formula	C20H23NO4
IUPAC name	3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular weight	341.407
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	1.9
Synonyms	EN 1639 NALTREXONE-HCl BRD-A83855350-003-01-4 MCULE-4222870229 STL452820 CHEMBL36504 Naltrexone base anhydrous 17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one EN 1939 NSC_27943 AC1L1I5A CAS_27943 Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-.alpha.-epoxy-3,14-dihydroxy- Trexan (Salt/Mix) Naltrexone hydrochloride (Salt/Mix) 17-(Cyclopropylmethyl)-4,5.alpha.-epoxy-3,14-dihydroxymorphinan-6-one L000663 SCHEMBL10031254 BDBM86493 CHEBI:91912 Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5.alpha.)- VA11979 [ Show all ]
Inchi Key	DQCKKXVULJGBQN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
PubChem CID	4428
ChEMBL	N/A
IUPHAR	N/A
BindingDB	86493
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	0.19 nM	PMID19282177, PMID19027293	PDSP
Ki	0.25 nM	PMID17407276	PDSP
Ki	0.4 nM	PMID19253983, PMID17887741	PDSP
Ki	0.81 nM	PMID18298057	BindingDB
Ki	0.81 nM	PMID18298057	PDSP
Ki	2.99 nM	PMID17720493	PDSP
Ki	5.28 nM	PMID17980586, PMID17720493	PDSP

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