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BDBM116978

E3L005147
Internal ID: BDB005147
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005147/BDB005147.sdf
Basic Properties
Compound ID
E3L005147
Internal ID
BDB005147
Molecular formula
C30H34N8O3
Molecular weight
554.655000
Exact mass
554.275387
XLogP
3.5287
TPSA
138.6000
HBA / HBD
9 / 3
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 7.80000000 nM
1 activity record(s) imported
InChIKey
OMRUWHFZQGLMRI-UHFFFAOYSA-N
SMILES
CN(C)CCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccnc(N5CCCC5)c4)c3)c2c1
Aliases
BDBM116978 (preferred) 6-[2-(Dimethylamino)ethoxy]-4-[[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116978 (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:BDBM116978 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116978 Open - 10.7270/Q21G0JZX
PubChem CID68082079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccnc(N5CCCC5)c4)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005147/BDB005147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005147/BDB005147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005147/BDB005147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005147/BDB005147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005147/BDB005147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116978 IC50 7.8 nM Very high DOI: 10.7270/Q21G0JZX 1