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BDBM50160877

E3L047104
Internal ID: BDB047104
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047104/BDB047104.sdf
Basic Properties
Compound ID
E3L047104
Internal ID
BDB047104
Molecular formula
C22H21N7O4
Molecular weight
447.455000
Exact mass
447.165502
XLogP
2.6554
TPSA
147.0500
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 13700.00000000 nM
1 activity record(s) imported
InChIKey
VIGCHZBAMJIXFT-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)[nH]n4)nn3)ccc2O)c1
Aliases
BDBM50160877 (preferred) methyl 3-[[2-hydroxy-5-[4-[[(5-methyl-1H-pyrazol-3-yl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate (source_name) BDBM50160877 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50160877 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50160877 Open - 10.1016/j.bmc.2016.03.042 PMID: 27041399
PubChem CID127027240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)[nH]n4)nn3)ccc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047104/BDB047104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047104/BDB047104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047104/BDB047104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047104/BDB047104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047104/BDB047104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50160877 IC50 13700 nM Low DOI: 10.1016/j.bmc.2016.03.042
PMID: 27041399 		1