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BDBM50059432

E3L045062
Internal ID: BDB045062
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045062/BDB045062.sdf
Basic Properties
Compound ID
E3L045062
Internal ID
BDB045062
Molecular formula
C26H23FN6O5S
Molecular weight
550.572000
Exact mass
550.143467
XLogP
3.1325
TPSA
159.3400
HBA / HBD
9 / 4
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
AHSNQEQSNWQRDX-HXUWFJFHSA-N
SMILES
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(C(=O)CN)C1)[C@H]2c1ccc(Sc2nc3c(F)cccc3[nH]2)o1
Aliases
BDBM50059432 (preferred) BDBM50059432 (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:BDBM50059432 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50059432 Open - 10.1021/jm501326k PMID: 25369539
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)CN(C(=O)CN)C1)[C@H]2c1ccc(Sc2nc3c(F)cccc3[nH]2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045062/BDB045062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045062/BDB045062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045062/BDB045062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045062/BDB045062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045062/BDB045062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059432 IC50 15 nM High DOI: 10.1021/jm501326k
PMID: 25369539 		1