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Ligand

NameCHEMBL56984
Molecular formulaC34H44ClNO11
IUPAC namebis[1-(2,2-dimethylpropanoyloxy)ethyl] 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
XlogP7.0
Synonyms5-[(R)-2-[[(R)-beta-Hydroxy-3-chlorophenethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid bis[1-(2,2-dimethylpropanoyloxy)ethyl] ester
Inchi KeyJWTAFQLIDQSBBE-XRWSQRTLSA-N
Inchi IDInChI=1S/C34H44ClNO11/c1-19(36-18-25(37)23-11-10-12-24(35)17-23)15-22-13-14-26-27(16-22)47-34(46-26,30(40)44-20(2)42-28(38)32(4,5)6)31(41)45-21(3)43-29(39)33(7,8)9/h10-14,16-17,19-21,25,36-37H,15,18H2,1-9H3/t19-,20?,21?,25+,34?/m1/s1
PubChem CID44300318
ChEMBLCHEMBL56984
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
161924Beta-3 adrenergic receptorP26255Adrb3Rattus norvegicus (Rat)400

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