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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	MLS000720075
Molecular formula	C13H9N5O5
IUPAC name	3,5-dinitro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
Molecular weight	315.245
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	1.8
Synonyms	3,5-dinitro-N-(2-pyridinylmethylideneamino)benzamide cid_16193305 SMR000304604 3,5-dinitro-N-(2-pyridylmethyleneamino)benzamide AKOS001591383 SR-01000078729 3,5-dinitro-N'-[(1E)-pyridin-2-ylmethylene]benzohydrazide CHEMBL3192235 3,5-dinitro-N-(pyridin-2-ylmethylideneamino)benzamide MolPort-007-549-991 BDBM60249 SR-01000078729-1 [ Show all ]
Inchi Key	AOXPIPLNHJRYIZ-OVCLIPMQSA-N
Inchi ID	InChI=1S/C13H9N5O5/c19-13(16-15-8-10-3-1-2-4-14-10)9-5-11(17(20)21)7-12(6-9)18(22)23/h1-8H,(H,16,19)/b15-8+
PubChem CID	46495021
ChEMBL	CHEMBL3192235
IUPHAR	N/A
BindingDB	60249
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	<32000.0 nM	PubChem BioAssay data set	ChEMBL
IC50	4930.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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