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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	DIPPA
Molecular formula	C22H23Cl2N3OS
IUPAC name	2-(3,4-dichlorophenyl)-N-[(1S)-1-(3-isothiocyanatophenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide
Molecular weight	448.406
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	6.0
Synonyms	LS-182243 (S)-3,4-Dichloro-N-(1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl)-N-methylbenzeneacetamide 2-(3,4-Dichlorophenyl)-N-methyl-N-(1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl)acetamide Benzeneacetamide, 3,4-dichloro-N-(1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl)-N-methyl-, (S)- Tocris-0794 2-(3,4-Dichlorophenyl)-N-[(1S)-1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl]-N-methylacetamide (S)-2-(3,4-dichlorophenyl)-N-(1-(3-isothiocyanatophenyl)-2-(pyrrolidin-1-yl)ethyl)-N-methylacetamide 155512-49-5 AC1L2SUZ NCGC00024795-01 2-(3,4-dichlorophenyl)-n-methyl-n-[(1s)-1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl]acetamide ZINC2567731 2-(3,4-dichlorophenyl)-N-[(1S)-1-(3-isothiocyanatophenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide KB-279891 (S)-3,4-Dichloro-N-(1-(3-isothiocyanatophenyl) 2-(3,4-Dichloro-phenyl)-N-[(S)-1-(3-isothiocyanato-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-acetamide BDBM50035471 SCHEMBL7542731 2-(3,4-Dichlorophenyl)-N-methyl-N-[(S)-1-(3-isothiocyanatophenyl)-2-pyrrolizinoethyl]acetamide CHEMBL38521 [ Show all ]
Inchi Key	BNAKCEFXXMHXDQ-OAQYLSRUSA-N
Inchi ID	InChI=1S/C22H23Cl2N3OS/c1-26(22(28)12-16-7-8-19(23)20(24)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)25-15-29/h4-8,11,13,21H,2-3,9-10,12,14H2,1H3/t21-/m1/s1
PubChem CID	127914
ChEMBL	CHEMBL38521
IUPHAR	N/A
BindingDB	50035471
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Bmax	3.55 fM mg-1	PMID7799399	ChEMBL
IC50	2.2 nM	PMID7799399, PMID8201586	BindingDB
IC50	2.21 nM	PMID7799399, PMID8201586	ChEMBL
Kd	2.4 nM	PMID7799399	BindingDB
Kd	2.43 nM	PMID7799399	ChEMBL
Ke	0.3 nM	PMID8201586	ChEMBL

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