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BDBM50255049

E3L049996
Internal ID: BDB049996
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049996/BDB049996.sdf
Basic Properties
Compound ID
E3L049996
Internal ID
BDB049996
Molecular formula
C22H14ClF3IN3O5S
Molecular weight
651.788000
Exact mass
650.933952
XLogP
4.7277
TPSA
124.9300
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
LIPBUDUJYLHQGE-UHFFFAOYSA-N
SMILES
O=C(CS(=O)(=O)c1ccc(Cl)cc1)NN=Cc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
Aliases
BDBM50255049 (preferred) BDBM50255049 (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:BDBM50255049 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255049 Open - 10.1016/j.bmcl.2008.10.108 PMID: 19019675
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CS(=O)(=O)c1ccc(Cl)cc1)NN=Cc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049996/BDB049996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049996/BDB049996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049996/BDB049996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049996/BDB049996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049996/BDB049996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50255049 IC50 4000 nM Low DOI: 10.1016/j.bmcl.2008.10.108
PMID: 19019675 		1