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BDBM50059596

E3L045104
Internal ID: BDB045104
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045104/BDB045104.sdf
Basic Properties
Compound ID
E3L045104
Internal ID
BDB045104
Molecular formula
C23H18N4O4S
Molecular weight
446.488000
Exact mass
446.104876
XLogP
4.8979
TPSA
124.0100
HBA / HBD
6 / 4
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
WRNRMZJJSTUZHL-UHFFFAOYSA-N
SMILES
O=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]c(C(=O)O)c1N2
Aliases
BDBM50059596 (preferred) 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-oxo-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-3-carboxylic acid (source_name) BDBM50059596 (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:BDBM50059596 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50059596 Open - 10.1021/jm501326k PMID: 25369539
PubChem CID67378360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]c(C(=O)O)c1N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045104/BDB045104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045104/BDB045104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045104/BDB045104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045104/BDB045104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045104/BDB045104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059596 IC50 75 nM High DOI: 10.1021/jm501326k
PMID: 25369539 		1