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BDBM50433646

E3L055937
Internal ID: BDB055937
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055937/BDB055937.sdf
Basic Properties
Compound ID
E3L055937
Internal ID
BDB055937
Molecular formula
C24H17N5O2
Molecular weight
407.433000
Exact mass
407.138225
XLogP
4.4672
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
JALSZBXKSDMYIN-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cn1)c1ccccc1
Aliases
BDBM50433646 (preferred) N-[5-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]-2-pyridinyl]benzamide (source_name) BDBM50433646 (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:BDBM50433646 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433646 Open - 10.1016/j.bmcl.2013.03.008 PMID: 23570792
PubChem CID44206601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cn1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055937/BDB055937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055937/BDB055937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055937/BDB055937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055937/BDB055937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055937/BDB055937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50433646 IC50 70 nM High DOI: 10.1016/j.bmcl.2013.03.008
PMID: 23570792 		1