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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	MLS000723451
Molecular formula	C13H10N4O3
IUPAC name	3-nitro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
Molecular weight	270.248
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	1.9
Synonyms	ST50560660 3-nitro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide AKOS001424105 3-nitro-N'-[(1E)-pyridin-2-ylmethylene]benzohydrazide CCG-8782 N-((1E)-2-(2-pyridyl)-1-azavinyl)(3-nitrophenyl)carboxamide 3-nitro-N-(2-pyridylmethyleneamino)benzamide CHEMBL2005961 STK413505 BDBM60251 MolPort-000-873-527 3-nitro-N'-[(E)-pyridin-2-ylmethylidene]benzohydrazide CHEBI:105473 SMR000305046 3-nitro-N-(pyridin-2-ylmethylideneamino)benzamide cid_775111 3-NITRO-BENZOIC ACID PYRIDIN-2-YLMETHYLENE-HYDRAZIDE AC1NSTV7 BIM-0020931.P001 MolPort-004-635-155 3-nitro-N-(2-pyridinylmethylideneamino)benzamide [ Show all ]
Inchi Key	BDIPDGBKQLKZNG-OQLLNIDSSA-N
Inchi ID	InChI=1S/C13H10N4O3/c18-13(10-4-3-6-12(8-10)17(19)20)16-15-9-11-5-1-2-7-14-11/h1-9H,(H,16,18)/b15-9+
PubChem CID	5339648
ChEMBL	CHEMBL2005961
IUPHAR	N/A
BindingDB	60251
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	12000.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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