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GPCR

Name	Kappa-type opioid receptor
Species	Homo sapiens (Human)
Gene	OPRK1
Synonym	K-OR-1 KOPr OP2 KOP KOR-1 Kappa receptor [ Show all ]
Disease	Obesity Opiate dependence Inflammatory bowel disease Erythema Diarrhea-predominant IBS Unspecified Bipolar disorder Alcohol use disorders Pain Substance dependence Neurodegenerative disease [ Show all ]
Length	380
Amino acid sequence	MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV
UniProt	P41145
Protein Data Bank	6b73, 4djh
GPCR-HGmod model	P41145
3D structure model	This structure is from PDB ID 6b73.
BioLiP	BL0402244,BL0402246, BL0224693,BL0224694, BL0402243,BL0402245
Therapeutic Target Database	T60693
ChEMBL	CHEMBL237
IUPHAR	318
DrugBank	BE0000632

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	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 Etonitazeno HY-101645 SCHEMBL25183 2-[2-(4-Ethoxybenzyl)-5-nitro-1H-benzimidazol-1-yl]-N,N-diethylethanamine # 77014-EP2308509A1 BDBM50013847 Ciba 20-684BA DTXSID6048919 Etonitazenum [INN-Latin] NIH 7607 ZINC4215955 AC1L21U9 BRN 0363324 DB01462 Etonitazinum PDSP2_001542 1H-Benzimidazole-1-ethanamine, 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-5-nitro- 77014-EP2298764A1 Ba 20684 DSSTox_GSID_48919 Etonitazeno [INN-Spanish] L000697 Tox21_112830 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 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 1H-Benzimidazole-1-ethanamine, 2-((4-ethoxyphenyl)methyl)-N,N-diethyl-5-nitro- 77014-EP2275420A1 AC1Q21HU C22H28N4O3 DEA No. 9624 Etonitazene [INN:BAN:DCF] GTPL1624 PXDBZSCGSQSKST-UHFFFAOYSA-N 2-p-ethoxybenzyl-1-(2-diethylaminoethyl)-5-nitrobenzimidazole 77014-EP2298765A1 Ba-20684 CHEMBL312040 DSSTox_RID_83114 Etonitazenum LS-32849 UNII-9U3GT3353T 5-23-12-00348 (Beilstein Handbook Reference) 9U3GT3353T Benzimidazole, 1-[2-(diethylamino)ethyl]-2-(p-ethoxybenzyl)-5-nitro- D0U3UM Etobedolum Etonitazine PDSP1_001558 1-(2-Diethylaminoethyl)-2-(p-ethoxybenzyl)-5-nitrobenzimidazole [ 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	116.3 nM	PMID9686407	PDSP,BindingDB
Ki	125.893 nM	PMID9686407	IUPHAR

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