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BDBM50248291

E3L049767
Internal ID: BDB049767
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049767/BDB049767.sdf
Basic Properties
Compound ID
E3L049767
Internal ID
BDB049767
Molecular formula
C21H12ClFN4S
Molecular weight
406.873000
Exact mass
406.045523
XLogP
6.4426
TPSA
50.7000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RKGNVOKYSGKVQZ-UHFFFAOYSA-N
SMILES
Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(Cl)ccc12
Aliases
BDBM50248291 (preferred) N-(4-(benzo[d]thiazol-2-yl)-2-fluorophenyl)-7-chloroquinazolin-4-amine (source_name) BDBM50248291 (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:BDBM50248291 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248291 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID44564910 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049767/BDB049767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049767/BDB049767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049767/BDB049767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049767/BDB049767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049767/BDB049767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248291 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1