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BDBM387209

E3L017350
Internal ID: BDB017350
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017350/BDB017350.sdf
Basic Properties
Compound ID
E3L017350
Internal ID
BDB017350
Molecular formula
C24H20FN5O2
Molecular weight
429.455000
Exact mass
429.160103
XLogP
3.7038
TPSA
98.9100
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
HRHFKPSRTWXUSO-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4c(c23)CCNC4)cc1)c1ccc(F)cc1
Aliases
BDBM387209 (preferred) 4-fluoro-N-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[3,4-c][1,8]naphthyridin-10-yl)amino]phenyl]benzamide (source_name) BDBM387209 (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:BDBM387209 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387209 Open - 10.7270/Q2SB482X
PubChem CID58564267 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)c4c(c23)CCNC4)cc1)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017350/BDB017350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017350/BDB017350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017350/BDB017350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017350/BDB017350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017350/BDB017350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387209 IC50 550 nM Moderate DOI: 10.7270/Q2SB482X 1