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BDBM116785

E3L004956
Internal ID: BDB004956
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004956/BDB004956.sdf
Basic Properties
Compound ID
E3L004956
Internal ID
BDB004956
Molecular formula
C26H25F2N5O2
Molecular weight
477.515000
Exact mass
477.197631
XLogP
4.3007
TPSA
93.3700
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
KNDZWMODNPTMLQ-UHFFFAOYSA-N
SMILES
CN(C)CC(Nc1ncnc2c(C(N)=O)cc(OCc3ccc(F)cc3)cc12)c1cccc(F)c1
Aliases
BDBM116785 (preferred) 4-[[2-(Dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-[(4-fluorophenyl)methoxy]quinazoline-8-carboxamide (source_name) BDBM116785 (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:BDBM116785 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116785 Open - 10.7270/Q21G0JZX
PubChem CID66763410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC(Nc1ncnc2c(C(N)=O)cc(OCc3ccc(F)cc3)cc12)c1cccc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004956/BDB004956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004956/BDB004956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004956/BDB004956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004956/BDB004956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004956/BDB004956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116785 IC50 300 nM Moderate DOI: 10.7270/Q21G0JZX 1