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	CHEMBL344211
Molecular formula	C28H38N4O3
IUPAC name	2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(piperidin-1-ylamino)propan-2-yl]carbamate
Molecular weight	478.637
Hydrogen bond acceptor	4
Hydrogen bond donor	3
XlogP	5.1
Synonyms	BDBM50062012 [(R)-2-(1H-Indol-3-yl)-1-methyl-1-(piperidin-1-ylcarbamoyl)-ethyl]-carbamic acid adamantan-2-yl ester
Inchi Key	BTMCPHTWKPVWOY-BHDXLSQSSA-N
Inchi ID	InChI=1S/C28H38N4O3/c1-28(26(33)31-32-9-5-2-6-10-32,16-22-17-29-24-8-4-3-7-23(22)24)30-27(34)35-25-20-12-18-11-19(14-20)15-21(25)13-18/h3-4,7-8,17-21,25,29H,2,5-6,9-16H2,1H3,(H,30,34)(H,31,33)/t18?,19?,20?,21?,25?,28-/m1/s1
PubChem CID	10838382
ChEMBL	CHEMBL344211
IUPHAR	N/A
BindingDB	50062012
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

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
32453	Cholecystokinin receptor type A	P30551	Cckar	Rattus norvegicus (Rat)	444
32454	Gastrin/cholecystokinin type B receptor	P56481	Cckbr	Mus musculus (Mouse)	453

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