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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.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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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	CHEMBL338391
Molecular formula	C25H24N4O3
IUPAC name	N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide
Molecular weight	428.492
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.4
Synonyms	BDBM50131973 N-[2-(1-Methyl-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-4-nitro-benzamide
Inchi Key	AFTQTQYOCCPHGK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H24N4O3/c1-28-21(15-16-26-25(30)19-11-13-20(14-12-19)29(31)32)17-27-24(18-7-3-2-4-8-18)22-9-5-6-10-23(22)28/h2-14,21H,15-17H2,1H3,(H,26,30)
PubChem CID	10938869
ChEMBL	CHEMBL338391
IUPHAR	N/A
BindingDB	50131973
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	0.47 nM	PMID12930147	ChEMBL
Ki	0.47 nM	PMID12930147	BindingDB
Ki	0.4786 nM	PMID12930147	ChEMBL
Ki	0.48 nM	PMID12930147	BindingDB

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