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BDBM387230

E3L017371
Internal ID: BDB017371
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017371/BDB017371.sdf
Basic Properties
Compound ID
E3L017371
Internal ID
BDB017371
Molecular formula
C26H19F5N4O2
Molecular weight
514.454000
Exact mass
514.142817
XLogP
6.0948
TPSA
86.8800
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
KVJYAJCMRIOOQB-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4c(c23)CCCC4)c(F)c1)c1ccc(F)cc1C(F)(F)F
Aliases
BDBM387230 (preferred) 4-fluoro-N-[3-fluoro-4-[(6-oxo-7,8,9,10-tetrahydro-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-2-(trifluoromethyl)benzamide (source_name) BDBM387230 (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:BDBM387230 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387230 Open - 10.7270/Q2SB482X
PubChem CID67414922 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)CCCC4)c(F)c1)c1ccc(F)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017371/BDB017371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017371/BDB017371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017371/BDB017371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017371/BDB017371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017371/BDB017371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387230 IC50 5.5 nM Very high DOI: 10.7270/Q2SB482X 1