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BDBM116729

E3L004909
Internal ID: BDB004909
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004909/BDB004909.sdf
Basic Properties
Compound ID
E3L004909
Internal ID
BDB004909
Molecular formula
C22H26FN5O2
Molecular weight
411.481000
Exact mass
411.207053
XLogP
3.3698
TPSA
93.3700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
MGWHJLKHRKKRKJ-UHFFFAOYSA-N
SMILES
CC(C)Oc1cc(C(N)=O)c2ncnc(NC(CN(C)C)c3cccc(F)c3)c2c1
Aliases
BDBM116729 (preferred) 4-[[2-(Dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-propan-2-yloxyquinazoline-8-carboxamide (source_name) BDBM116729 (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:BDBM116729 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116729 Open - 10.7270/Q21G0JZX
PubChem CID66763516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1cc(C(N)=O)c2ncnc(NC(CN(C)C)c3cccc(F)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004909/BDB004909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004909/BDB004909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004909/BDB004909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004909/BDB004909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004909/BDB004909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116729 IC50 160 nM Moderate DOI: 10.7270/Q21G0JZX 1