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Ligand

NameCHEMBL285719
Molecular formulaC49H61N9O6
IUPAC name[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[3-[4-[2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]acetyl]piperazin-1-yl]propyl]carbamate
Molecular weight872.084
Hydrogen bond acceptor10
Hydrogen bond donor4
XlogP4.9
SynonymsBDBM50287273
[3-(4-{2-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylamino]-acetyl}-piperazin-1-yl)-propyl]-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 KeyUDDWANBKNNHWRB-DXQCBLCSSA-N
Inchi IDInChI=1S/C49H61N9O6/c1-55-43-21-7-6-20-42(43)45(39-16-4-2-5-17-39)53-46(47(55)60)54-48(61)52-40-18-10-15-38(32-40)36-64-49(62)51-23-12-26-56-27-29-58(30-28-56)44(59)34-50-22-13-31-63-41-19-11-14-37(33-41)35-57-24-8-3-9-25-57/h2,4-7,10-11,14-21,32-33,46,50H,3,8-9,12-13,22-31,34-36H2,1H3,(H,51,62)(H2,52,54,61)/t46-/m0/s1
PubChem CID44281204
ChEMBLCHEMBL285719
IUPHARN/A
BindingDB50287273
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
333988Cholecystokinin receptor type AO08786CckarMus musculus (Mouse)436
333986Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447
333987Gastrin/cholecystokinin type B receptorP56481CckbrMus musculus (Mouse)453
333985Histamine H2 receptorP25102Hrh2Rattus norvegicus (Rat)358

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