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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	Cavia porcellus (Guinea pig)
Gene	OPRK1
Synonym	K-OR-1 KOR-1
Disease	N/A for non-human GPCRs
Length	380
Amino acid sequence	MGRRRQGPAQPASELPARNACLLPNGSAWLPGWAEPDGNGSAGPQDEQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIILGGTKVREDVDIIECSLQFPDDDYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPIKMRMERQSTSRVRNTVQDPAYMRNVDGVNKPV
UniProt	P41144
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3952
IUPHAR	N/A
DrugBank	N/A

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
Binding	20.0 %	PMID8071934	ChEMBL
Binding	25.0 %	PMID8071934	ChEMBL
Binding	39.0 %	PMID8071934	ChEMBL
IC50	0.27 nM	PMID8648612	BindingDB
IC50	0.27 nM	PMID8648612	ChEMBL
IC50	1.5 nM	PMID8071934	BindingDB,ChEMBL
IC50	6.9 nM	PMID1846918, PMID1659636	BindingDB,ChEMBL
Ke	0.05 nM	PMID8201586	ChEMBL

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