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BDBM50437505

E3L056145
Internal ID: BDB056145
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056145/BDB056145.sdf
Basic Properties
Compound ID
E3L056145
Internal ID
BDB056145
Molecular formula
C22H20FN7O3
Molecular weight
449.446000
Exact mass
449.161166
XLogP
3.3034
TPSA
115.4400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2900.00000000 nM
2 activity record(s) imported
InChIKey
HSKISFLIRPOYCF-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
Aliases
BDBM50437505 (preferred) N-[5-({2-[(cyclopropylcarbonyl)amino][1,2,4]triazolo[1,5-a]pyridin-6-yl}oxy)-2-fluorophenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide (source_name) BDBM50437505 (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:BDBM50437505 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50437505 Open - 10.1016/j.bmc.2013.04.042 PMID: 23755884
PubChem CID25123227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056145/BDB056145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056145/BDB056145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056145/BDB056145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056145/BDB056145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056145/BDB056145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50437505 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2013.04.042
PMID: 23755884 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50437505 IC50 2900 nM Low DOI: 10.1016/j.bmc.2013.04.042
PMID: 23755884 		1