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BDBM116495

E3L004708
Internal ID: BDB004708
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004708/BDB004708.sdf
Basic Properties
Compound ID
E3L004708
Internal ID
BDB004708
Molecular formula
C23H16ClF3N6O2
Molecular weight
500.868000
Exact mass
500.097536
XLogP
4.6603
TPSA
122.8900
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 950.00000000 nM
1 activity record(s) imported
InChIKey
OSLOTHHIYWJTNJ-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(NC(=O)c2ccncc2)cc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)ncnc12
Aliases
BDBM116495 (preferred) 4-[[4-Chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide (source_name) BDBM116495 (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:BDBM116495 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116495 Open - 10.7270/Q21G0JZX
PubChem CID66762611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(NC(=O)c2ccncc2)cc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004708/BDB004708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004708/BDB004708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004708/BDB004708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004708/BDB004708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004708/BDB004708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116495 IC50 950 nM Moderate DOI: 10.7270/Q21G0JZX 1