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BDBM50336316

E3L053019
Internal ID: BDB053019
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053019/BDB053019.sdf
Basic Properties
Compound ID
E3L053019
Internal ID
BDB053019
Molecular formula
C29H28N6
Molecular weight
460.585000
Exact mass
460.237545
XLogP
5.3930
TPSA
72.3400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 7
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
FUGZYLOFWXVFQU-OKDJAKQTSA-N
SMILES
Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCC2)C1
Aliases
BDBM50336316 (preferred) BDBM50336316 (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:BDBM50336316 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50336316 Open - 10.1016/j.bmc.2007.10.061 PMID: 17983756
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053019/BDB053019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053019/BDB053019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053019/BDB053019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053019/BDB053019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053019/BDB053019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50336316 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2007.10.061
PMID: 17983756 		1