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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	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	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	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 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 [ 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
ED50 ratio	9.1 -	PMID7799399	ChEMBL
ED50 ratio	16.7 -	PMID7799399	ChEMBL
Ratio	9.1 -	PMID8201586	ChEMBL
Ratio	16.7 -	PMID8201586	ChEMBL

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