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Ligand

NameCHEMBL57373
Molecular formulaC40H44ClNO7
IUPAC namebis(4-phenylbutyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
Molecular weight686.242
Hydrogen bond acceptor8
Hydrogen bond donor2
XlogP8.7
Synonyms5-[(R)-2-[[(R)-beta-Hydroxy-3-chlorophenethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid bis(4-phenylbutyl) ester
Inchi KeyDJPBEORCLQYGKM-UYHPJTEGSA-N
Inchi IDInChI=1S/C40H44ClNO7/c1-29(42-28-35(43)33-19-12-20-34(41)27-33)25-32-21-22-36-37(26-32)49-40(48-36,38(44)46-23-10-8-17-30-13-4-2-5-14-30)39(45)47-24-11-9-18-31-15-6-3-7-16-31/h2-7,12-16,19-22,26-27,29,35,42-43H,8-11,17-18,23-25,28H2,1H3/t29-,35+/m1/s1
PubChem CID44300324
ChEMBLCHEMBL57373
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis 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
61691Beta-3 adrenergic receptorP26255Adrb3Rattus norvegicus (Rat)400

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