< Back to small molecule database

BDBM50059457

E3L045086
Internal ID: BDB045086
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045086/BDB045086.sdf
Basic Properties
Compound ID
E3L045086
Internal ID
BDB045086
Molecular formula
C22H18N6O3S
Molecular weight
446.492000
Exact mass
446.116109
XLogP
3.9494
TPSA
142.9500
HBA / HBD
9 / 4
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AXDULFHLWXTKOX-UHFFFAOYSA-N
SMILES
Nc1nc(O)c2c(n1)NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
Aliases
BDBM50059457 (preferred) 2-amino-5-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (source_name) BDBM50059457 (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:BDBM50059457 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50059457 Open - 10.1021/jm501326k PMID: 25369539
PubChem CID136966265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(O)c2c(n1)NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045086/BDB045086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045086/BDB045086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045086/BDB045086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045086/BDB045086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045086/BDB045086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059457 IC50 >10000 nM Low DOI: 10.1021/jm501326k
PMID: 25369539 		1