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	Homo sapiens (Human)
Gene	OPRM1
Synonym	hMOP M-OR-1 MOP opioid receptor, mu 1 opioid receptor MOPr MOR-1 Mu opiate receptor Mu opioid receptor mu receptor OP3 [ Show all ]
Disease	Diarrhea Inflammatory disease Pain Major depressive disorder Migraine Mild pain Moderate-to-severe acute pain Opioid-induced constipation Opiate dependence Urinary incontinence Movement disorder Obesity Non-small cell lung cancer Systemic pain Headache Analgesia Anesthesia Asthma Cancer pain Chronic pain Constipation Diabetic neuropathy Unspecified Gastrointestinal disease Gastrointestinal disease; Pain General anesthesia Narcotic depression [ Show all ]
Length	400
Amino acid sequence	MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP
UniProt	P35372
Protein Data Bank	N/A
GPCR-HGmod model	P35372
3D structure model	This predicted structure model is from GPCR-EXP P35372.
BioLiP	N/A
Therapeutic Target Database	T47768
ChEMBL	CHEMBL233
IUPHAR	319
DrugBank	BE0000770

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	0.199526 nM	PMID9686407	IUPHAR
Ki	0.2 nM	PMID9686407	PDSP,BindingDB

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