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BDBM116744

E3L004920
Internal ID: BDB004920
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004920/BDB004920.sdf
Basic Properties
Compound ID
E3L004920
Internal ID
BDB004920
Molecular formula
C24H20F3N5O3
Molecular weight
483.450000
Exact mass
483.151824
XLogP
5.0743
TPSA
123.1400
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
IKLMCSQBFDOMDW-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)c(C(F)(F)F)o1
Aliases
BDBM116744 (preferred) 4-[1-[3-[[5-Methyl-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide (source_name) BDBM116744 (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:BDBM116744 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116744 Open - 10.7270/Q21G0JZX
PubChem CID66763264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)c(C(F)(F)F)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004920/BDB004920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004920/BDB004920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004920/BDB004920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004920/BDB004920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004920/BDB004920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116744 IC50 1.6 nM Very high DOI: 10.7270/Q21G0JZX 1