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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	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	Etonitazene
Molecular formula	C22H28N4O3
IUPAC name	2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
Molecular weight	396.491
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.3
Synonyms	Etonitazene [INN:BAN:DCF] GTPL1624 PXDBZSCGSQSKST-UHFFFAOYSA-N 1H-Benzimidazole-1-ethanamine, 2-((4-ethoxyphenyl)methyl)-N,N-diethyl-5-nitro- 77014-EP2275420A1 AC1Q21HU C22H28N4O3 DEA No. 9624 Etonitazenum LS-32849 UNII-9U3GT3353T 2-p-ethoxybenzyl-1-(2-diethylaminoethyl)-5-nitrobenzimidazole 77014-EP2298765A1 Ba-20684 CHEMBL312040 DSSTox_RID_83114 Etobedolum Etonitazine PDSP1_001558 1-(2-Diethylaminoethyl)-2-(p-ethoxybenzyl)-5-nitrobenzimidazole 5-23-12-00348 (Beilstein Handbook Reference) 9U3GT3353T Benzimidazole, 1-[2-(diethylamino)ethyl]-2-(p-ethoxybenzyl)-5-nitro- D0U3UM Etonitazeno HY-101645 SCHEMBL25183 1H-Benzimidazole-1-ethanamine, 2-((4-ethoxyphenyl)methyl)-N,N-diethyl-5-nitro- (9CI) 77014-EP2280008A2 ARC 1G2 CAS-911-65-9 DSSTox_CID_28845 DTXSID6048919 Etonitazenum [INN-Latin] NIH 7607 ZINC4215955 2-[2-(4-Ethoxybenzyl)-5-nitro-1H-benzimidazol-1-yl]-N,N-diethylethanamine # 77014-EP2308509A1 BDBM50013847 Ciba 20-684BA Etonitazinum PDSP2_001542 AC1L21U9 BRN 0363324 DB01462 Etonitazeno [INN-Spanish] L000697 Tox21_112830 1H-Benzimidazole-1-ethanamine, 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-5-nitro- 77014-EP2298764A1 Ba 20684 DSSTox_GSID_48919 EINECS 213-009-1 etonitazin NIH-7607 {2-[2-(4-Ethoxy-benzyl)-5-nitro-benzoimidazol-1-yl]-ethyl}-diethyl-amine 1-(2-(Diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-nitrobenzimidazole 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine 911-65-9 BENZIMIDAZOLE, 1-(2-(DIETHYLAMINO)ETHYL)-2-(p-ETHOXYBENZYL)-5-NITRO- CS-6622 [ Show all ]
Inchi Key	PXDBZSCGSQSKST-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
PubChem CID	13493
ChEMBL	CHEMBL312040
IUPHAR	1624
BindingDB	50013847
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	595.0 nM	PMID9686407	PDSP,BindingDB

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