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	CHEMBL282646
Molecular formula	C44H51N7O6
IUPAC name	3-[[2-[3-[1-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenoxy]acetyl]amino]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
Molecular weight	773.935
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	5.1
Synonyms	BDBM50287242 3-(2-{3-[1-Methyl-2-oxo-3-(3-m-tolyl-ureido)-2,3-dihydro-1H-benzo[e][1,4]diazepin-5-yl]-phenoxy}-acetylamino)-N-[3-(3-piperidin-1-ylmethyl-phenoxy)-propyl]-propionamide
Inchi Key	HTOJUIVQXWRKOG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C44H51N7O6/c1-31-12-8-15-34(26-31)47-44(55)49-42-43(54)50(2)38-19-5-4-18-37(38)41(48-42)33-14-10-17-36(28-33)57-30-40(53)46-22-20-39(52)45-21-11-25-56-35-16-9-13-32(27-35)29-51-23-6-3-7-24-51/h4-5,8-10,12-19,26-28,42H,3,6-7,11,20-25,29-30H2,1-2H3,(H,45,52)(H,46,53)(H2,47,49,55)
PubChem CID	44280373
ChEMBL	CHEMBL282646
IUPHAR	N/A
BindingDB	50287242
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. 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
123681	Cholecystokinin receptor type A	O08786	Cckar	Mus musculus (Mouse)	436
123682	Gastrin/cholecystokinin type B receptor	P32239	CCKBR	Homo sapiens (Human)	447
123683	Gastrin/cholecystokinin type B receptor	P56481	Cckbr	Mus musculus (Mouse)	453
123684	Histamine H2 receptor	P25102	Hrh2	Rattus norvegicus (Rat)	358

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