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

You can:

Ligand

NameCHEMBL33819
Molecular formulaC43H49N7O6
IUPAC name2-[[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]acetamide
Molecular weight759.908
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP5.2
Synonyms2-{3-[1-Methyl-2-oxo-3-(3-m-tolyl-ureido)-2,3-dihydro-1H-benzo[e][1,4]diazepin-5-yl]-phenoxy}-N-{[3-(3-piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-methyl}-acetamide
BDBM50287243
Inchi KeyKBPBCEDQPUACDU-UHFFFAOYSA-N
Inchi IDInChI=1S/C43H49N7O6/c1-30-12-8-15-33(24-30)46-43(54)48-41-42(53)49(2)37-19-5-4-18-36(37)40(47-41)32-14-10-17-35(26-32)56-29-39(52)45-27-38(51)44-20-11-23-55-34-16-9-13-31(25-34)28-50-21-6-3-7-22-50/h4-5,8-10,12-19,24-26,41H,3,6-7,11,20-23,27-29H2,1-2H3,(H,44,51)(H,45,52)(H2,46,48,54)
PubChem CID44280388
ChEMBLCHEMBL33819
IUPHARN/A
BindingDB50287243
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
165278Cholecystokinin receptor type AO08786CckarMus musculus (Mouse)436
165276Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447
165277Gastrin/cholecystokinin type B receptorP56481CckbrMus musculus (Mouse)453
165279Histamine H2 receptorP25102Hrh2Rattus norvegicus (Rat)358

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