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Ligand

NameCHEMBL406844
Molecular formulaC43H49N7O6
IUPAC name[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[3-oxo-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]propyl]carbamate
Molecular weight759.908
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP4.9
SynonymsBDBM50287265
{2-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-ethyl}-carbamic acid 3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyl ester
Inchi KeyGBTCDSUSVMDXPF-FAIXQHPJSA-N
Inchi IDInChI=1S/C43H49N7O6/c1-49-37-20-7-6-19-36(37)39(33-15-4-2-5-16-33)47-40(41(49)52)48-42(53)46-34-17-10-14-32(27-34)30-56-43(54)45-23-21-38(51)44-22-12-26-55-35-18-11-13-31(28-35)29-50-24-8-3-9-25-50/h2,4-7,10-11,13-20,27-28,40H,3,8-9,12,21-26,29-30H2,1H3,(H,44,51)(H,45,54)(H2,46,48,53)/t40-/m0/s1
PubChem CID44280741
ChEMBLCHEMBL406844
IUPHARN/A
BindingDB50287265
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
92592Cholecystokinin receptor type AO08786CckarMus musculus (Mouse)436
92591Gastrin/cholecystokinin type B receptorP56481CckbrMus musculus (Mouse)453
92593Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447
92594Histamine H2 receptorP25102Hrh2Rattus norvegicus (Rat)358

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