Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

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.
Go back to previous page.

GPCR

Name	Mu-type opioid receptor
Species	Macaca mulatta (Rhesus macaque)
Gene	OPRM1
Synonym	M-OR-1 MOR-1
Disease	N/A for non-human GPCRs
Length	400
Amino acid sequence	MDSSAVPTNASNCTDALAHSSCSPARSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALVTSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMSTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPSWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIICWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDEDFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP
UniProt	Q9MYW9
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	CHEMBL5799
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	ARC 1G2 CAS-911-65-9 DSSTox_CID_28845 Etonitazeno HY-101645 SCHEMBL25183 1H-Benzimidazole-1-ethanamine, 2-((4-ethoxyphenyl)methyl)-N,N-diethyl-5-nitro- (9CI) 77014-EP2280008A2 BDBM50013847 Ciba 20-684BA DTXSID6048919 Etonitazenum [INN-Latin] NIH 7607 ZINC4215955 2-[2-(4-Ethoxybenzyl)-5-nitro-1H-benzimidazol-1-yl]-N,N-diethylethanamine # 77014-EP2308509A1 AC1L21U9 BRN 0363324 DB01462 Etonitazinum PDSP2_001542 Ba 20684 DSSTox_GSID_48919 Etonitazeno [INN-Spanish] L000697 Tox21_112830 1H-Benzimidazole-1-ethanamine, 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-5-nitro- 77014-EP2298764A1 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 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine AC1Q21HU C22H28N4O3 DEA No. 9624 Etonitazene [INN:BAN:DCF] GTPL1624 PXDBZSCGSQSKST-UHFFFAOYSA-N 1H-Benzimidazole-1-ethanamine, 2-((4-ethoxyphenyl)methyl)-N,N-diethyl-5-nitro- 77014-EP2275420A1 Ba-20684 CHEMBL312040 DSSTox_RID_83114 Etonitazenum LS-32849 UNII-9U3GT3353T 2-p-ethoxybenzyl-1-(2-diethylaminoethyl)-5-nitrobenzimidazole 77014-EP2298765A1 9U3GT3353T Benzimidazole, 1-[2-(diethylamino)ethyl]-2-(p-ethoxybenzyl)-5-nitro- D0U3UM Etobedolum Etonitazine PDSP1_001558 1-(2-Diethylaminoethyl)-2-(p-ethoxybenzyl)-5-nitrobenzimidazole 5-23-12-00348 (Beilstein Handbook Reference) [ 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	0.01 nM	PMID18403056	BindingDB,ChEMBL
Ki	0.02 nM	PMID18403056	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417