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	CHEMBL336195
Molecular formula	C27H39N3O3S
IUPAC name	3-amino-1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]pyrrolidin-2-one
Molecular weight	485.687
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.5
Synonyms	BDBM50043185 3-amino-1-[7,7-dimethyl-1-spiro[2,3-dihydro-1H-indene-1,4''-(hexahydropyridine)]-1-ylsulfonylmethyl-(1S,2S,4R)-bicyclo[2.2.1]hept-2-yl]tetrahydro-1H-2-pyrrolone
Inchi Key	CXEXWHKSWBBCDW-XPGHFMRJSA-N
Inchi ID	InChI=1S/C27H39N3O3S/c1-25(2)20-8-11-27(25,23(17-20)30-14-9-22(28)24(30)31)18-34(32,33)29-15-12-26(13-16-29)10-7-19-5-3-4-6-21(19)26/h3-6,20,22-23H,7-18,28H2,1-2H3/t20-,22?,23+,27-/m1/s1
PubChem CID	10480543
ChEMBL	CHEMBL336195
IUPHAR	N/A
BindingDB	50043185
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
52720	Oxytocin receptor	P70536	Oxtr	Rattus norvegicus (Rat)	388
52719	Vasopressin V2 receptor	Q00788	Avpr2	Rattus norvegicus (Rat)	371

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