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BDBM116492

E3L004705
Internal ID: BDB004705
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004705/BDB004705.sdf
Basic Properties
Compound ID
E3L004705
Internal ID
BDB004705
Molecular formula
C19H15ClF3N5O2
Molecular weight
437.809000
Exact mass
437.086637
XLogP
3.9714
TPSA
110.0000
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
KUQUNHFTYSHCGM-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cc(C(N)=O)c2ncnc(NCc3ccc(Cl)c(C(F)(F)F)c3)c2c1
Aliases
BDBM116492 (preferred) 6-Acetamido-4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116492 (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:BDBM116492 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116492 Open - 10.7270/Q21G0JZX
PubChem CID66763483 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(C(N)=O)c2ncnc(NCc3ccc(Cl)c(C(F)(F)F)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004705/BDB004705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004705/BDB004705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004705/BDB004705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004705/BDB004705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004705/BDB004705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116492 IC50 3600 nM Low DOI: 10.7270/Q21G0JZX 1