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Ligand

NameCHEMBL57303
Molecular formulaC34H44ClNO11
IUPAC namebis(4-methylpentanoyloxymethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
Molecular weight678.172
Hydrogen bond acceptor12
Hydrogen bond donor2
XlogP6.6
Synonyms5-[(R)-2-[[(R)-beta-Hydroxy-3-chlorophenethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid bis(4-methylpentanoyloxymethyl) ester
Inchi KeyHYLIYAIRWFDNMS-KCWPFWIISA-N
Inchi IDInChI=1S/C34H44ClNO11/c1-21(2)9-13-30(38)42-19-44-32(40)34(33(41)45-20-43-31(39)14-10-22(3)4)46-28-12-11-24(16-29(28)47-34)15-23(5)36-18-27(37)25-7-6-8-26(35)17-25/h6-8,11-12,16-17,21-23,27,36-37H,9-10,13-15,18-20H2,1-5H3/t23-,27+/m1/s1
PubChem CID44300283
ChEMBLCHEMBL57303
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
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GLASS IDNameUniProtGeneSpeciesLength
127166Beta-3 adrenergic receptorP26255Adrb3Rattus norvegicus (Rat)400

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