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BDBM116426

E3L004639
Internal ID: BDB004639
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004639/BDB004639.sdf
Basic Properties
Compound ID
E3L004639
Internal ID
BDB004639
Molecular formula
C26H31F3N6O3
Molecular weight
532.567000
Exact mass
532.240974
XLogP
2.7384
TPSA
116.8400
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 3.40000000 nM
1 activity record(s) imported
InChIKey
BJLXYCDZTRNOAH-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(OCCCN2CCN(CCO)CC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12
Aliases
BDBM116426 (preferred) 6-[3-[4-(2-Hydroxyethyl)piperazin-1-yl]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116426 (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:BDBM116426 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116426 Open - 10.7270/Q21G0JZX
PubChem CID66763938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(OCCCN2CCN(CCO)CC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004639/BDB004639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004639/BDB004639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004639/BDB004639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004639/BDB004639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004639/BDB004639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116426 IC50 3.4 nM Very high DOI: 10.7270/Q21G0JZX 1