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	MLS000335649
Molecular formula	C28H38N2O6
IUPAC name	bis[2-(1-adamantylamino)-2-oxoethyl] (E)-but-2-enedioate
Molecular weight	498.62
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.2
Synonyms	bis[2-(1-adamantylamino)-2-oxoethyl] (E)-but-2-enedioate cid_6186682 (E)-but-2-enedioic acid bis[2-(1-adamantylamino)-2-keto-ethyl] ester BDBM79553 MLS003915026 HMS2533L09 bis[2-(1-adamantylamino)-2-oxidanylidene-ethyl] (E)-but-2-enedioate SMR000253403 CHEMBL1379298 (E)-2-butenedioic acid bis[2-(1-adamantylamino)-2-oxoethyl] ester AC1O1ZUU [ Show all ]
Inchi Key	CPGWMQYCDPEZBN-OWOJBTEDSA-N
Inchi ID	InChI=1S/C28H38N2O6/c31-23(29-27-9-17-3-18(10-27)5-19(4-17)11-27)15-35-25(33)1-2-26(34)36-16-24(32)30-28-12-20-6-21(13-28)8-22(7-20)14-28/h1-2,17-22H,3-16H2,(H,29,31)(H,30,32)/b2-1+
PubChem CID	6186682
ChEMBL	CHEMBL1379298
IUPHAR	N/A
BindingDB	79553
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
47327	Neurotensin receptor type 1	P30989	NTSR1	Homo sapiens (Human)	418

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