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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	MLS004801944
Molecular formula	C18H26BrN3O3
IUPAC name	methyl 5-bromo-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
Molecular weight	412.328
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	2.8
Synonyms	BDBM155282 SMR003523249 CHEMBL3183591 US9682966, 112 NCGC00386932-01 BDBM155886 SR-02000002311 CYM-50202 US9682966, 33 SCHEMBL16944533 SR-02000002311-1 [ Show all ]
Inchi Key	AJYHHWYDOWTOKZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H26BrN3O3/c1-25-18(24)14-9-12(19)10-20-17(14)22-8-7-15(16(23)11-22)21-13-5-3-2-4-6-13/h9-10,13,15-16,21,23H,2-8,11H2,1H3
PubChem CID	60156214
ChEMBL	CHEMBL3183591
IUPHAR	N/A
BindingDB	155282, 155886
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	9.16 nM	PubChem BioAssay data set	ChEMBL
IC50	16.0 nM	N/A	BindingDB
IC50	16.4 nM	PubChem BioAssay data set	ChEMBL
IC50	714.0 nM	N/A	BindingDB

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