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BDBM387197

E3L017343
Internal ID: BDB017343
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017343/BDB017343.sdf
Basic Properties
Compound ID
E3L017343
Internal ID
BDB017343
Molecular formula
C32H25FN4O5
Molecular weight
564.573000
Exact mass
564.180898
XLogP
4.9234
TPSA
106.5200
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
RSIUBFJHQIJBIQ-UHFFFAOYSA-N
SMILES
O=C(c1cccn(-c2ccc(F)cc2)c1=O)N1CCOc2cc(Oc3ccnc4[nH]c(=O)c5c(c34)CCCC5)ccc21
Aliases
BDBM387197 (preferred) 1-[[4-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]oxy]-7,8,9,10-tetrahydro-5H-benzo[c][1,8]naphthyridin-6-one (source_name) BDBM387197 (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:BDBM387197 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387197 Open - 10.7270/Q2SB482X
PubChem CID58564238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccn(-c2ccc(F)cc2)c1=O)N1CCOc2cc(Oc3ccnc4[nH]c(=O)c5c(c34)CCCC5)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017343/BDB017343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017343/BDB017343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017343/BDB017343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017343/BDB017343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017343/BDB017343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387197 IC50 550 nM Moderate DOI: 10.7270/Q2SB482X 1