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BDBM50255012

E3L049993
Internal ID: BDB049993
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049993/BDB049993.sdf
Basic Properties
Compound ID
E3L049993
Internal ID
BDB049993
Molecular formula
C22H18F3IN2O4S
Molecular weight
590.361000
Exact mass
589.998411
XLogP
4.8436
TPSA
95.5000
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
FHSZADDMYZNJFY-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Aliases
BDBM50255012 (preferred) 5-((4-(Methylsulfonyl)benzylamino)methyl)-3,4-difluoro-2-(2-fluoro-4-iodophenylamino)benzoic acid (source_name) BDBM50255012 (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:BDBM50255012 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255012 Open - 10.1016/j.bmcl.2008.10.108 PMID: 19019675
PubChem CID44570553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049993/BDB049993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049993/BDB049993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049993/BDB049993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049993/BDB049993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049993/BDB049993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50255012 IC50 1000 nM Moderate DOI: 10.1016/j.bmcl.2008.10.108
PMID: 19019675 		1