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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	MLS000528306
Molecular formula	C14H12N4S
IUPAC name	N-(3-methylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine
Molecular weight	268.338
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.1
Synonyms	ST090278 (3-methyl-2-pyridyl)-[4-(2-pyridyl)thiazol-2-yl]amine BDBM49381 MolPort-002-013-561 N-(3-methylpyridin-2-yl)-4-(pyridin-2-yl)thiazol-2-amine CHEMBL528694 SJ000113257 AUWIYYMLXLLRIY-UHFFFAOYSA-N MCULE-7785909335 TCMDC-125846 (3-Methyl-pyridin-2-yl)-(4-pyridin-2-yl-thiazol-2-yl)-amine CCG-120096 N-(3-methyl-2-pyridinyl)-4-(2-pyridinyl)-2-thiazolamine N-(3-methylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine AC1LJEER cid_972880 SMR000120881 (3-methyl(2-pyridyl))(4-(2-pyridyl)(1,3-thiazol-2-yl))amine BAS 08770268 ZINC613283 2-(3-methylpyridylamino)-4-(2-pyridyl)thiazole N-(3-methyl-2-pyridyl)-4-(2-pyridyl)thiazol-2-amine SCHEMBL16112373 AKOS000563477 HMS2177P16 [ Show all ]
Inchi Key	AUWIYYMLXLLRIY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H12N4S/c1-10-5-4-8-16-13(10)18-14-17-12(9-19-14)11-6-2-3-7-15-11/h2-9H,1H3,(H,16,17,18)
PubChem CID	972880
ChEMBL	CHEMBL528694
IUPHAR	N/A
BindingDB	49381
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	2900.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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