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BDBM50443506

E3L056424
Internal ID: BDB056424
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056424/BDB056424.sdf
Basic Properties
Compound ID
E3L056424
Internal ID
BDB056424
Molecular formula
C25H21ClN6O2
Molecular weight
472.936000
Exact mass
472.141452
XLogP
5.0425
TPSA
97.7200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 204.00000000 nM
1 activity record(s) imported
InChIKey
OUNGNTVUXRGCOK-UHFFFAOYSA-N
SMILES
Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)NCc4ccccc4)cc3)c2[nH]1
Aliases
BDBM50443506 (preferred) N-benzyl-4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzamide (source_name) BDBM50443506 (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:BDBM50443506 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443506 Open - 10.1021/jm401115g PMID: 24195668
PubChem CID72735065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)NCc4ccccc4)cc3)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056424/BDB056424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056424/BDB056424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056424/BDB056424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056424/BDB056424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056424/BDB056424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443506 IC50 204 nM Moderate DOI: 10.1021/jm401115g
PMID: 24195668 		1