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BDBM50059449

E3L045078
Internal ID: BDB045078
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045078/BDB045078.sdf
Basic Properties
Compound ID
E3L045078
Internal ID
BDB045078
Molecular formula
C25H19F3N4O4S
Molecular weight
528.512000
Exact mass
528.107911
XLogP
5.7937
TPSA
113.0100
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
RFCYJLIYROYRBL-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3c(F)c(F)c(F)cc3[nH]2)o1
Aliases
BDBM50059449 (preferred) 8-oxo-9-[5-(4,5,6-trifluoro-1H-benzimidazol-2-ylsulfanyl)-furan-2-yl]-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylic acid ethyl ester (source_name) BDBM50059449 (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:BDBM50059449 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50059449 Open - 10.1021/jm501326k PMID: 25369539
PubChem CID59825681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3c(F)c(F)c(F)cc3[nH]2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045078/BDB045078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045078/BDB045078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045078/BDB045078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045078/BDB045078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045078/BDB045078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059449 IC50 22 nM High DOI: 10.1021/jm501326k
PMID: 25369539 		1