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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.
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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	CHEMBL38576
Molecular formula	C21H24Cl2N2O
IUPAC name	2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
Molecular weight	391.336
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	4.6
Synonyms	2-(3,4-Dichloro-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide CHEBI:93291 ZINC607289 3,4-Dichloro-N-methyl-N-[(S)-1-phenyl-2-(1-pyrrolidinyl)ethyl]benzeneacetamide ICI-199441 (S)-2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide(ICI 199441) BDBM50007344 SCHEMBL7640991 2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide NCGC00024784-01 (S)-2-(3,4-dichlorophenyl)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide BRD-K73290745-003-01-8 Tocris-0778 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide AC1MIZD0 NCGC00024784-02 [ Show all ]
Inchi Key	AEJOEPSMZCEYJN-HXUWFJFHSA-N
Inchi ID	InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1
PubChem CID	3082718
ChEMBL	CHEMBL38576
IUPHAR	N/A
BindingDB	50007344
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	0.3 nM	PMID18487043, PMID15863335	ChEMBL
EC50	0.3 nM	PMID18487043, PMID15863335	BindingDB
EC50	0.4 nM	PMID18524591	BindingDB,ChEMBL
Ki	0.04 nM	PMID15863335	BindingDB
Ki	0.04 nM	PMID15863335	ChEMBL
Ki	0.043 nM	PMID15713370	BindingDB,ChEMBL
Ki	0.044 nM	PMID18487043	ChEMBL
Ki	0.044 nM	PMID18487043	BindingDB
Ki	0.054 nM	PMID11086731	BindingDB
Ki	0.054 nM	PMID11086731	ChEMBL
Ratio	2.31 -	PMID8893842	ChEMBL

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