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BDBM81552

E3L003606
Internal ID: BDB003606
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003606/BDB003606.sdf
Basic Properties
Compound ID
E3L003606
Internal ID
BDB003606
Molecular formula
C24H26N6O2
Molecular weight
430.512000
Exact mass
430.211724
XLogP
3.5392
TPSA
84.8300
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5.60000000 nM
2 activity record(s) imported
InChIKey
DFQAJLQXPSPNJE-UHFFFAOYSA-N
SMILES
CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21
Aliases
BDBM81552 (preferred) 2-((4-(4-Hydroxypiperidin-1-Yl)phenyl)amino)-5,11-Dimethyl-5h-Benzo[e]pyrimido [5,4-B][1,4]diazepin-6(11h)-One (source_name) BDBM81552 (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:BDBM81552 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM81552 Open - 10.1016/j.chembiol.2011.05.010; 10.1021/cb200305u PMID: 21802008; 21992004
PubChem CID54592204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003606/BDB003606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003606/BDB003606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003606/BDB003606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003606/BDB003606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003606/BDB003606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM81552 IC50 8 nM Very high DOI: 10.1016/j.chembiol.2011.05.010
PMID: 21802008 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM81552 IC50 5.6 nM Very high DOI: 10.1021/cb200305u
PMID: 21992004 		1