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Ligand

NameCHEMBL408379
Molecular formulaC60H97Cl2N9O9
IUPAC name2-[4-[11-[[11-[[1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidin-4-yl]amino]-11-oxoundecyl]-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]amino]undecanoylamino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
Molecular weight1159.39
Hydrogen bond acceptor15
Hydrogen bond donor6
XlogP10.1
Synonyms1-[2-(4-amino-5-chloro-2-methoxyphenylcarbonyloxy)ethyl]-4-{10-[10-{1-[2-(4-amino-5-chloro-2-methoxyphenylcarbonyloxy)ethyl]hexahydro-4-pyridinylcarbamoyl}decyl(hexahydro-4-pyridinylmethylcarbamoylmethyl)amino]decylcarboxamido}hexahydropyridine
BDBM50174437
2-{4-[11-({10-[(1-{2-[(4-amino-5-chloro-2-methoxyphenyl)carbonyloxy]ethyl}piperidin-4-yl)carbamoyl]decyl}({[(piperidin-4-ylmethyl)carbamoyl]methyl})amino)undecanamido]piperidin-1-yl}ethyl 4-amino-5-chloro-2-methoxybenzoate
Inchi KeyBEQNXXXLZQEDLW-UHFFFAOYSA-N
Inchi IDInChI=1S/C60H97Cl2N9O9/c1-77-54-41-52(63)50(61)39-48(54)59(75)79-37-35-69-31-23-46(24-32-69)67-56(72)19-15-11-7-3-5-9-13-17-29-71(44-58(74)66-43-45-21-27-65-28-22-45)30-18-14-10-6-4-8-12-16-20-57(73)68-47-25-33-70(34-26-47)36-38-80-60(76)49-40-51(62)53(64)42-55(49)78-2/h39-42,45-47,65H,3-38,43-44,63-64H2,1-2H3,(H,66,74)(H,67,72)(H,68,73)
PubChem CID11643822
ChEMBLCHEMBL408379
IUPHARN/A
BindingDB50174437
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
218185-hydroxytryptamine receptor 4Q13639HTR4Homo sapiens (Human)388

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