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BDBM50433644

E3L055935
Internal ID: BDB055935
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055935/BDB055935.sdf
Basic Properties
Compound ID
E3L055935
Internal ID
BDB055935
Molecular formula
C23H16N6O2
Molecular weight
408.421000
Exact mass
408.133474
XLogP
3.8622
TPSA
112.6600
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 88.00000000 nM
1 activity record(s) imported
InChIKey
YQONVVWDOUUEGH-UHFFFAOYSA-N
SMILES
O=C(Nc1ncc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cn1)c1ccccc1
Aliases
BDBM50433644 (preferred) N-[5-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]pyrimidin-2-yl]benzamide (source_name) BDBM50433644 (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:BDBM50433644 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433644 Open - 10.1016/j.bmcl.2013.03.008 PMID: 23570792
PubChem CID71614919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ncc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cn1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055935/BDB055935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055935/BDB055935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055935/BDB055935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055935/BDB055935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055935/BDB055935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50433644 IC50 88 nM High DOI: 10.1016/j.bmcl.2013.03.008
PMID: 23570792 		1