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Ligand

NameCHEMBL360500
Molecular formulaC22H21N5O3
IUPAC namemethyl 1-[4-[[[3-[(2-cyanoacetyl)amino]-4-methylpyridin-2-yl]amino]methyl]phenyl]pyrrole-2-carboxylate
Molecular weight403.442
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP3.2
SynonymsBDBM50169824
1-(4-{[3-(2-Cyano-acetylamino)-4-methyl-pyridin-2-ylamino]-methyl}-phenyl)-1H-pyrrole-2-carboxylic acid methyl ester
Inchi KeyCMXQYCQYBLATBT-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H21N5O3/c1-15-10-12-24-21(20(15)26-19(28)9-11-23)25-14-16-5-7-17(8-6-16)27-13-3-4-18(27)22(29)30-2/h3-8,10,12-13H,9,14H2,1-2H3,(H,24,25)(H,26,28)
PubChem CID44391977
ChEMBLCHEMBL360500
IUPHARN/A
BindingDB50169824
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
45817B1 bradykinin receptorP46663BDKRB1Homo sapiens (Human)353

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