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Ligand

NameCHEMBL68816
Molecular formulaC34H37FN4O6
IUPAC name1-[1-[5-fluoro-2-methoxy-4-[1-(1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
Molecular weight616.69
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP3.5
SynonymsBDBM50064721
1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-6,7-dihydro-5H-[1]pyrindin-5-yl)-piperidin-4-yloxy]-benzoyl}-piperidin-4-yl)-1,4-dihydro-benzo[d][1,3]oxazin-2-one
Inchi KeyBPKAODVGZHYQQN-UHFFFAOYSA-N
Inchi IDInChI=1S/C34H37FN4O6/c1-43-31-20-32(45-24-12-17-36(18-13-24)29-8-9-30-25(29)6-4-14-38(30)42)27(35)19-26(31)33(40)37-15-10-23(11-16-37)39-28-7-3-2-5-22(28)21-44-34(39)41/h2-7,14,19-20,23-24,29H,8-13,15-18,21H2,1H3
PubChem CID10603858
ChEMBLCHEMBL68816
IUPHARN/A
BindingDB50064721
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
29644Oxytocin receptorP30559OXTRHomo sapiens (Human)389

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