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	SMR000047376
Molecular formula	C19H21ClN8
IUPAC name	2-N-(4-chlorophenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
Molecular weight	396.883
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	2.9
Synonyms	[4-amino-6-[[4-(2-pyridyl)piperazino]methyl]-s-triazin-2-yl]-(4-chlorophenyl)amine 2-N-(4-chlorophenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine CHEMBL1600031 N-(4-chlorophenyl)-6-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,3,5-triazine-2,4-diamine AC1LDF7E MCULE-2019357256 STK589571 BDBM48928 MolPort-000-488-964 {4-amino-6-[(4-(2-pyridyl)piperazinyl)methyl](1,3,5-triazin-2-yl)}(4-chlorophe nyl)amine cid_666078 N2-(4-chlorophenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine ST50133329 AKOS002211204 MLS000084243 ZINC95483251 (4E)-4-[(4-chlorophenyl)imino]-6-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4,5-dihydro-1,3,5-triazin-2-amine MolPort-000-806-157 827002-46-0 HMS2360A24 N2-(4-chlorophenyl)-6-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-1,3,5-triazine-2,4-diamine STK203210 AKOS005512111 MLS002584691 [ Show all ]
Inchi Key	JBQYOMAORVUETK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H21ClN8/c20-14-4-6-15(7-5-14)23-19-25-16(24-18(21)26-19)13-27-9-11-28(12-10-27)17-3-1-2-8-22-17/h1-8H,9-13H2,(H3,21,23,24,25,26)
PubChem CID	666078
ChEMBL	CHEMBL1600031
IUPHAR	N/A
BindingDB	48928
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	92467.0 nM	PubChem BioAssay data set	ChEMBL

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