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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	CHEMBL72949
Molecular formula	C34H46FN7O4S
IUPAC name	2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxopyrimidin-5-yl]methyl]-4-oxopyrimidin-1-yl]-N-methyl-N-octylacetamide
Molecular weight	667.845
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	3.8
Synonyms	N-Octyl-N-methyl-2-(4-fluorobenzylthio)-4-oxo-5-[1-[2-oxo-2-(4-methylpiperazino)ethyl]-2-oxo-1,2-dihydropyrimidine-5-ylmethyl]-1,4-dihydropyrimidine-1-acetamide
Inchi Key	CRBYNKYIKPZMAP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C34H46FN7O4S/c1-4-5-6-7-8-9-14-39(3)30(43)23-42-22-28(32(45)37-34(42)47-25-26-10-12-29(35)13-11-26)19-27-20-36-33(46)41(21-27)24-31(44)40-17-15-38(2)16-18-40/h10-13,20-22H,4-9,14-19,23-25H2,1-3H3
PubChem CID	44374849
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50097697
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	20.0 nM	PMID25593096	BindingDB
IC50	258.0 nM	PMID25593096	BindingDB
IC50	388.0 nM	PMID25593096	BindingDB

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