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BDBM50389268

E3L054902
Internal ID: BDB054902
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054902/BDB054902.sdf
Basic Properties
Compound ID
E3L054902
Internal ID
BDB054902
Molecular formula
C22H17F2N5O3
Molecular weight
437.406000
Exact mass
437.129946
XLogP
4.2622
TPSA
122.2800
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 4780.00000000 nM
1 activity record(s) imported
InChIKey
VVUJAENYXKGABT-UHFFFAOYSA-N
SMILES
Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12
Aliases
BDBM50389268 (preferred) 3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide (source_name) BDBM50389268 (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:BDBM50389268 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389268 Open - 10.1016/j.bmcl.2012.05.125 PMID: 22727637
PubChem CID25175646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054902/BDB054902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054902/BDB054902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054902/BDB054902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054902/BDB054902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054902/BDB054902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389268 IC50 4780 nM Low DOI: 10.1016/j.bmcl.2012.05.125
PMID: 22727637 		1