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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	Mus musculus (Mouse)
Gene	Oprk1
Synonym	MSL-1 KOR-1 KOPr KOP Kappa receptor K-OR-1 OP2 [ Show all ]
Disease	N/A for non-human GPCRs
Length	380
Amino acid sequence	MESPIQIFRGDPGPTCSPSACLLPNSSSWFPNWAESDSNGSVGSEDQQLESAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSAVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLASSVGISAIVLGGTKVREDVDVIECSLQFPDDEYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITKLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPVLYAFLDENFKRCFRDFCFPIKMRMERQSTNRVRNTVQDPASMRDVGGMNKPV
UniProt	P33534
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	CHEMBL4329
IUPHAR	318
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	(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 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 [ 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
ED50 ratio	2.31 -	PMID7799399	ChEMBL
IC50	2.5 nM	PMID8648612	BindingDB,ChEMBL
Ke	17.8 nM	PMID1659636	ChEMBL
Potency ratio	16.1 -	PMID1659636	ChEMBL
Ratio	2.31 -	PMID8201586	ChEMBL

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