Zhang Lab

National University of Singapore

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

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●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 ●DeepMSA2 ●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	23869-98-9
Molecular formula	C16H24N2O2
IUPAC name	1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
Molecular weight	276.38
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	2.5
Synonyms	62658-85-9 Indole-2,4-methylaminopropoxy-N-tert-butyl tartrate PDSP1_001222 1-tert.butylamino-3-(2-methyl-indole-4-yloxy)-2-propanol BGQHPLYSXBZMQG-UHFFFAOYSA-N MCULE-7804650113 Sandoz-21-009 2-Debenzoyl rac Bopindolol CTK2F7431 NCGC00246579-01 Sdz 21-009 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanol 4-(2-Hydroxy-3-tert-butylaminopropoxy)-2-methylindole AC1L48TL KS-00001SUT PDSP2_001206 1-[(2-methyl-1H-indol-4-yl)oxy]-3-(tert-butylamino)propan-2-ol C21520 MLS000540501 SCHEMBL6449606 2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((2-methyl-1H-indol-4-yl)oxy)- 4-(3-t-Butylamino-2-hydroxypropoxy)-2-methylindole HMS2280L19 Oprea1_317174 SMR000125759 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol AKOS005080664 L001311 San 21009 12L-933 CHEMBL1878625 MolPort-002-857-185 SCHEMBL6449612 1-((2-Methyl-1H-indol-4-yl)oxy)-3-(tert-butylamino)propan-2-ol [ Show all ]
Inchi Key	BGQHPLYSXBZMQG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H24N2O2/c1-11-8-13-14(18-11)6-5-7-15(13)20-10-12(19)9-17-16(2,3)4/h5-8,12,17-19H,9-10H2,1-4H3
PubChem CID	152662
ChEMBL	N/A
IUPHAR	N/A
BindingDB	N/A
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
23312	5-hydroxytryptamine receptor 1D	P79400	HTR1D	Sus scrofa (Pig)	291
23314	5-hydroxytryptamine receptor 1D	P28221	HTR1D	Homo sapiens (Human)	377
23313	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458

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