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Ligand

NameCHEMBL33398
Molecular formulaC45H52N8O7
IUPAC name[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[2-[[3-oxo-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]propanoyl]amino]ethyl]carbamate
Molecular weight816.96
Hydrogen bond acceptor9
Hydrogen bond donor5
XlogP4.4
SynonymsBDBM50287263
(2-{2-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-acetylamino}-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 KeyPUMYZJXXNPHQSD-WBCKFURZSA-N
Inchi IDInChI=1S/C45H52N8O7/c1-52-38-20-7-6-19-37(38)41(34-15-4-2-5-16-34)50-42(43(52)56)51-44(57)49-35-17-10-14-33(27-35)31-60-45(58)48-23-22-47-40(55)29-39(54)46-21-12-26-59-36-18-11-13-32(28-36)30-53-24-8-3-9-25-53/h2,4-7,10-11,13-20,27-28,42H,3,8-9,12,21-26,29-31H2,1H3,(H,46,54)(H,47,55)(H,48,58)(H2,49,51,57)/t42-/m0/s1
PubChem CID44281292
ChEMBLCHEMBL33398
IUPHARN/A
BindingDB50287263
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
269236Cholecystokinin receptor type AO08786CckarMus musculus (Mouse)436
269235Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447
269237Gastrin/cholecystokinin type B receptorP56481CckbrMus musculus (Mouse)453
269234Histamine H2 receptorP25102Hrh2Rattus norvegicus (Rat)358

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