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BDBM387225

E3L017366
Internal ID: BDB017366
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017366/BDB017366.sdf
Basic Properties
Compound ID
E3L017366
Internal ID
BDB017366
Molecular formula
C23H16N4O3
Molecular weight
396.406000
Exact mass
396.122240
XLogP
4.6652
TPSA
100.0200
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
ZXPJJIWBIVGQSO-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccoc4c23)cc1)c1ccccc1
Aliases
BDBM387225 (preferred) N-[4-(4-oxo-4,5-dihydro-furo[3,2-c][1,8]naphthyridin-9-ylamino)-phenyl]-benzamide (source_name) BDBM387225 (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:BDBM387225 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387225 Open - 10.7270/Q2SB482X
PubChem CID58564240 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)c4ccoc4c23)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017366/BDB017366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017366/BDB017366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017366/BDB017366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017366/BDB017366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017366/BDB017366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387225 IC50 55 nM High DOI: 10.7270/Q2SB482X 1