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	IPSU
Molecular formula	C23H27N5O2
IUPAC name	2-(1H-indol-3-ylmethyl)-9-(4-methoxypyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
Molecular weight	405.502
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.8
Synonyms	KS-00001D7Y SCHEMBL2134885 1373765-19-5 HY-13796 2-(1H-Indol-3-ylmethyl)-9-(4-methoxy-2-pyrimidinyl)-2,9-diazaspiro[5.5]undecan-1-one AKOS027470240 MolPort-039-338-071 CHEMBL2435402 ZINC96285053 2,9-Diazaspiro[5.5]undecan-1-one, 2-(1H-indol-3-ylMethyl)-9-(4-Methoxy-2-pyriMidinyl)- 2-(1H-Indole-3-ylmethyl)-9-(4-methoxy-2-pyrimidinyl)-2,9-diazaspiro[5.5]undecane-1-one BDBM50441375 PCMHOSYCWRRHTG-UHFFFAOYSA-N CS-6432 2-((1H-indol-3-yl)methyl)-9-(4-methoxypyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one [ Show all ]
Inchi Key	PCMHOSYCWRRHTG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H27N5O2/c1-30-20-7-11-24-22(26-20)27-13-9-23(10-14-27)8-4-12-28(21(23)29)16-17-15-25-19-6-3-2-5-18(17)19/h2-3,5-7,11,15,25H,4,8-10,12-14,16H2,1H3
PubChem CID	56970858
ChEMBL	CHEMBL2435402
IUPHAR	N/A
BindingDB	50441375
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
256423	Orexin receptor type 1	P58307	Hcrtr1	Mus musculus (Mouse)	416
256426	Orexin receptor type 1	O43613	HCRTR1	Homo sapiens (Human)	425
256424	Orexin receptor type 2	O43614	HCRTR2	Homo sapiens (Human)	444
256425	Orexin receptor type 2	P58308	Hcrtr2	Mus musculus (Mouse)	460

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