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BDBM116373

E3L004588
Internal ID: BDB004588
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004588/BDB004588.sdf
Basic Properties
Compound ID
E3L004588
Internal ID
BDB004588
Molecular formula
C24H19F3N6O2
Molecular weight
480.450000
Exact mass
480.152159
XLogP
5.0036
TPSA
122.0300
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 4.70000000 nM
1 activity record(s) imported
InChIKey
KSFGFFQQMLCHJC-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(NC(=O)Nc4ccccc4C(F)(F)F)c3)ncnc12
Aliases
BDBM116373 (preferred) 4-[[3-[[2-(Trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116373 (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:BDBM116373 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116373 Open - 10.7270/Q21G0JZX
PubChem CID66763137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(NC(=O)Nc4ccccc4C(F)(F)F)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004588/BDB004588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004588/BDB004588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004588/BDB004588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004588/BDB004588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004588/BDB004588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116373 IC50 4.7 nM Very high DOI: 10.7270/Q21G0JZX 1