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BDBM50437507

E3L056147
Internal ID: BDB056147
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056147/BDB056147.sdf
Basic Properties
Compound ID
E3L056147
Internal ID
BDB056147
Molecular formula
C22H20N6O3S
Molecular weight
448.508000
Exact mass
448.131759
XLogP
4.1263
TPSA
111.0300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
ZSWBFDGBEZTJRY-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)c2)n(C)n1
Aliases
BDBM50437507 (preferred) N-[3-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide (source_name) BDBM50437507 (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:BDBM50437507 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50437507 Open - 10.1016/j.bmc.2013.04.042 PMID: 23755884
PubChem CID25128180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)c2)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056147/BDB056147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056147/BDB056147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056147/BDB056147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056147/BDB056147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056147/BDB056147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50437507 IC50 >1000 nM Moderate DOI: 10.1016/j.bmc.2013.04.042
PMID: 23755884 		1