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BDBM116814

E3L004983
Internal ID: BDB004983
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004983/BDB004983.sdf
Basic Properties
Compound ID
E3L004983
Internal ID
BDB004983
Molecular formula
C22H17F3N6O
Molecular weight
438.413000
Exact mass
438.141594
XLogP
4.4982
TPSA
105.8200
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 0.15000000 nM
1 activity record(s) imported
InChIKey
ZRUPMAVIQIYFBJ-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(Nc4cc(C(F)(F)F)ccn4)c3)ncnc12
Aliases
BDBM116814 (preferred) 4-[3-(4-Trifluoromethyl-pyridin-2-ylamino)-benzylamino]-quinazoline-8-carboxylic acid amide (source_name) BDBM116814 (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:BDBM116814 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116814 Open - 10.7270/Q21G0JZX
PubChem CID66761998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(Nc4cc(C(F)(F)F)ccn4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004983/BDB004983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004983/BDB004983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004983/BDB004983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004983/BDB004983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004983/BDB004983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116814 IC50 0.15 nM Very high DOI: 10.7270/Q21G0JZX 1