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Ligand

NameCHEMBL47868
Molecular formulaC29H29NO10
IUPAC name2-[(1R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-3,4-dimethoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid
Molecular weight551.548
Hydrogen bond acceptor11
Hydrogen bond donor2
XlogP1.7
SynonymsBDBM50101271
(1R)-1beta-(1,3-Benzodioxole-5-yl)-3alpha-[2-(carboxymethoxy)-3,4-dimethoxyphenyl]-5-ethoxyisoindoline-2-acetic acid
[(1R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymethoxy-3,4-dimethoxy-phenyl)-5-ethoxy-1,3-dihydro-isoindol-2-yl]-acetic acid
Inchi KeyAEBFVYQCTDATBZ-KAYWLYCHSA-N
Inchi IDInChI=1S/C29H29NO10/c1-4-37-17-6-7-18-20(12-17)27(19-8-10-22(35-2)29(36-3)28(19)38-14-25(33)34)30(13-24(31)32)26(18)16-5-9-21-23(11-16)40-15-39-21/h5-12,26-27H,4,13-15H2,1-3H3,(H,31,32)(H,33,34)/t26-,27-/m1/s1
PubChem CID44293720
ChEMBLCHEMBL47868
IUPHARN/A
BindingDB50101271
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
3291Endothelin receptor type BP24530EDNRBHomo sapiens (Human)442
3292Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427

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