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Ligand

NameCHEMBL40819
Molecular formulaC25H24N4O5S
IUPAC name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-nitro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
Molecular weight492.55
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP4.0
Synonyms3-[2-[[(3aR,9bR)-6-Methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole]-2-yl]ethyl]-8-nitro[1]benzothieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-8-nitro-1H-benzo[4,5]thieno[3,2-d]pyrimidine-2,4-dione
BDBM50087464
Inchi KeyAWELRFDLBAVQSC-IFXJQAMLSA-N
Inchi IDInChI=1S/C25H24N4O5S/c1-34-20-4-2-3-16-17(20)7-5-14-12-27(13-19(14)16)9-10-28-24(30)23-22(26-25(28)31)18-11-15(29(32)33)6-8-21(18)35-23/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,26,31)/t14-,19+/m0/s1
PubChem CID10506361
ChEMBLCHEMBL40819
IUPHARN/A
BindingDB50087464
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
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GLASS IDNameUniProtGeneSpeciesLength
15923Alpha-1A adrenergic receptorP43140Adra1aRattus norvegicus (Rat)466
15924Alpha-1B adrenergic receptorP18841ADRA1BMesocricetus auratus (Golden hamster)515
15926Alpha-1D adrenergic receptorP23944Adra1dRattus norvegicus (Rat)561

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