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BDBM116957

E3L005126
Internal ID: BDB005126
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005126/BDB005126.sdf
Basic Properties
Compound ID
E3L005126
Internal ID
BDB005126
Molecular formula
C24H18F3N7O
Molecular weight
477.450000
Exact mass
477.152493
XLogP
4.9795
TPSA
121.6100
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
GCHPTPVYEQUDIU-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(Nc4nc5ccc(C(F)(F)F)cc5[nH]4)c3)ncnc12
Aliases
BDBM116957 (preferred) 4-[3-(5-Trifluoromethyl-1H-benzoimidazol-2-ylamino)-benzylamino]-quinazoline-8-carboxylic acid amide (source_name) BDBM116957 (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:BDBM116957 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116957 Open - 10.7270/Q21G0JZX
PubChem CID66762888 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(Nc4nc5ccc(C(F)(F)F)cc5[nH]4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005126/BDB005126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005126/BDB005126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005126/BDB005126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005126/BDB005126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005126/BDB005126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116957 IC50 11 nM High DOI: 10.7270/Q21G0JZX 1