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BDBM116372

E3L004587
Internal ID: BDB004587
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004587/BDB004587.sdf
Basic Properties
Compound ID
E3L004587
Internal ID
BDB004587
Molecular formula
C24H18F3N5O2
Molecular weight
465.435000
Exact mass
465.141259
XLogP
4.6119
TPSA
110.0000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
MUZRPKRRJFMGDE-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)ncnc12
Aliases
BDBM116372 (preferred) 4-[[4-[[3-(Trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116372 (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:BDBM116372 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116372 Open - 10.7270/Q21G0JZX
PubChem CID66763449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004587/BDB004587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004587/BDB004587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004587/BDB004587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004587/BDB004587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004587/BDB004587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116372 IC50 210 nM Moderate DOI: 10.7270/Q21G0JZX 1