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Ligand

NameCHEMBL40780
Molecular formulaC26H24N4O3S
IUPAC name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-7-carbonitrile
Molecular weight472.563
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP3.9
SynonymsBDBM50087473
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-benzo[4,5]thieno[3,2-d]pyrimidine-7-carbonitrile
Inchi KeyBEGSWXFCPNJFKG-OXJNMPFZSA-N
Inchi IDInChI=1S/C26H24N4O3S/c1-33-21-4-2-3-17-18(21)8-6-16-13-29(14-20(16)17)9-10-30-25(31)24-23(28-26(30)32)19-7-5-15(12-27)11-22(19)34-24/h2-5,7,11,16,20H,6,8-10,13-14H2,1H3,(H,28,32)/t16-,20+/m0/s1
PubChem CID10839391
ChEMBLCHEMBL40780
IUPHARN/A
BindingDB50087473
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
21542Alpha-1A adrenergic receptorP43140Adra1aRattus norvegicus (Rat)466
21541Alpha-1B adrenergic receptorP18841ADRA1BMesocricetus auratus (Golden hamster)515
21540Alpha-1D adrenergic receptorP23944Adra1dRattus norvegicus (Rat)561

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