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Ligand

NameCHEMBL62033
Molecular formulaC24H24N4O3
IUPAC name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carbonitrile
Molecular weight416.481
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP2.5
SynonymsBDBM50100229
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-2,4-dioxo-1,2,3,4-tetrahydro-quinazoline-7-carbonitrile
7-Cyano-3-[2-(6-methoxy-2,3,3abeta,4,5,9bbeta-hexahydro-1H-benzo[e]isoindole-2-yl)ethyl]quinazoline-2,4(1H,3H)-dione
Inchi KeyAROSMOXZDJFPHJ-OXJNMPFZSA-N
Inchi IDInChI=1S/C24H24N4O3/c1-31-22-4-2-3-17-18(22)8-6-16-13-27(14-20(16)17)9-10-28-23(29)19-7-5-15(12-25)11-21(19)26-24(28)30/h2-5,7,11,16,20H,6,8-10,13-14H2,1H3,(H,26,30)/t16-,20+/m0/s1
PubChem CID10693231
ChEMBLCHEMBL62033
IUPHARN/A
BindingDB50100229
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
12631Alpha-1A adrenergic receptorP35348ADRA1AHomo sapiens (Human)466
12632Alpha-1A adrenergic receptorP43140Adra1aRattus norvegicus (Rat)466
12629Alpha-1B adrenergic receptorP35368ADRA1BHomo sapiens (Human)520
12630Alpha-1B adrenergic receptorP15823Adra1bRattus norvegicus (Rat)515
12628Alpha-1D adrenergic receptorP23944Adra1dRattus norvegicus (Rat)561

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