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BDBM50372017

E3L054312
Internal ID: BDB054312
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054312/BDB054312.sdf
Basic Properties
Compound ID
E3L054312
Internal ID
BDB054312
Molecular formula
C19H14N4O3
Molecular weight
346.346000
Exact mass
346.106590
XLogP
2.8509
TPSA
83.8700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 560.00000000 nM
2 activity record(s) imported
InChIKey
RYFYCRYLRRRMAD-UHFFFAOYSA-N
SMILES
O=C1c2nc3cc(-c4ccco4)nn3c(O)c2CN1Cc1ccccc1
Aliases
BDBM50372017 (preferred) BDBM50372017 (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:BDBM50372017 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50372017 Open - 10.1016/j.bmcl.2008.01.068; 10.1016/j.ejmech.2017.08.045 PMID: 18243698; 28918096
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2nc3cc(-c4ccco4)nn3c(O)c2CN1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054312/BDB054312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054312/BDB054312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054312/BDB054312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054312/BDB054312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054312/BDB054312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50372017 IC50 15100 nM Low DOI: 10.1016/j.bmcl.2008.01.068
PMID: 18243698 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50372017 IC50 560 nM Moderate DOI: 10.1016/j.ejmech.2017.08.045
PMID: 28918096 		1