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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	Piperoxan
Molecular formula	C14H19NO2
IUPAC name	1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
Molecular weight	233.311
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	2.6
Synonyms	AC1L1LO6 CAS-59-39-2 F933 NCGC00160643-01 Piperoxanum [INN-Latin] 1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidine BCP19333 D04PYQ KS-00000040 Piperidine, 1-((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)- Piperoxane 1,4-Benzodioxane, 2-(piperidinomethyl)- 2-Piperidinomethyl-1,4-benzodioxane 59-39-2 Benodaine DSSTox_RID_81496 LYKMMUBOEFYJQG-UHFFFAOYSA-N Piperidine,1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]- Piperoxano [INN-Spanish] 1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)piperidine # AKOS030227988 Forneau 933 PDSP1_001101 Piperoxan [INN:BAN] SCHEMBL83631 059P392 1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidine(Piperoxan) BDBM50017720 DSSTox_CID_26269 L001002 Piperidine, 1-((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)- (9CI) Piperoxane [INN-French] 1-((2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl)piperidine 5-20-03-00452 (Beilstein Handbook Reference) 933F BRN 0222516 DTXSID1046269 MolPort-003-823-464 Piperidinomethylbenzodioxan Piperoxanum 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine AN-41783 CHEMBL31836 Fourneau 933 PDSP2_001085 PIPEROXAN1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidine Tox21_111950 1,4-BENZODIOXAN, 2-(PIPERIDINOMETHYL)- 2-Piperidinomethyl-1,4-benzodioxan Benodain DSSTox_GSID_46269 LS-34478 Piperidine, 1-(1,4-benzodioxan-2-ylmethyl)- Piperoxano 1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)piperidine [ Show all ]
Inchi Key	LYKMMUBOEFYJQG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12/h2-3,6-7,12H,1,4-5,8-11H2
PubChem CID	6040
ChEMBL	CHEMBL31836
IUPHAR	N/A
BindingDB	50017720
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
556271	5-hydroxytryptamine receptor 7	P32305	Htr7	Rattus norvegicus (Rat)	448
199419	Alpha-1A adrenergic receptor	P43140	Adra1a	Rattus norvegicus (Rat)	466
199415	Alpha-2A adrenergic receptor	P08913	ADRA2A	Homo sapiens (Human)	450
199416	Alpha-2B adrenergic receptor	P19328	Adra2b	Rattus norvegicus (Rat)	453
199418	Alpha-2B adrenergic receptor	P18089	ADRA2B	Homo sapiens (Human)	450
199417	Alpha-2C adrenergic receptor	P22086	Adra2c	Rattus norvegicus (Rat)	458

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