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BDBM50248231

E3L049761
Internal ID: BDB049761
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049761/BDB049761.sdf
Basic Properties
Compound ID
E3L049761
Internal ID
BDB049761
Molecular formula
C23H16ClN3OS
Molecular weight
417.921000
Exact mass
417.070261
XLogP
6.9171
TPSA
47.0400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KLXVOIRVJURYJX-UHFFFAOYSA-N
SMILES
COc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1-c1nc2ccccc2s1
Aliases
BDBM50248231 (preferred) N-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)-7-chloroquinolin-4-amine (source_name) BDBM50248231 (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:BDBM50248231 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248231 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID44564863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1-c1nc2ccccc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049761/BDB049761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049761/BDB049761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049761/BDB049761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049761/BDB049761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049761/BDB049761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248231 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1