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Ligand

NameCHEMBL60626
Molecular formulaC38H36ClNO11
IUPAC namebis(1-benzoyloxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
Molecular weight718.152
Hydrogen bond acceptor12
Hydrogen bond donor2
XlogP7.5
Synonyms5-[(R)-2-[[(R)-beta-Hydroxy-3-chlorophenethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid bis[1-(benzoyloxy)ethyl] ester
Inchi KeyHCQVPOVNXYRCSM-TVTQUPRKSA-N
Inchi IDInChI=1S/C38H36ClNO11/c1-23(40-22-31(41)29-15-10-16-30(39)21-29)19-26-17-18-32-33(20-26)51-38(50-32,36(44)48-24(2)46-34(42)27-11-6-4-7-12-27)37(45)49-25(3)47-35(43)28-13-8-5-9-14-28/h4-18,20-21,23-25,31,40-41H,19,22H2,1-3H3/t23-,24?,25?,31+,38?/m1/s1
PubChem CID44300588
ChEMBLCHEMBL60626
IUPHARN/A
BindingDBN/A
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
111534Beta-3 adrenergic receptorP26255Adrb3Rattus norvegicus (Rat)400

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