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BDBM50443511

E3L056429
Internal ID: BDB056429
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056429/BDB056429.sdf
Basic Properties
Compound ID
E3L056429
Internal ID
BDB056429
Molecular formula
C19H13ClN4O2
Molecular weight
364.792000
Exact mass
364.072703
XLogP
4.6559
TPSA
79.9000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 25840.00000000 nM
1 activity record(s) imported
InChIKey
YIHBMYWIHTUMMS-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)c1ccc(Oc2c(Cl)cnc3nc[nH]c23)cc1
Aliases
BDBM50443511 (preferred) 4-[(6-chloro-1H-imidazo[4,5-b]pyridin-7-yl)oxy]-N-phenylbenzamide (source_name) BDBM50443511 (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:BDBM50443511 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443511 Open - 10.1021/jm401115g PMID: 24195668
PubChem CID72737417 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)c1ccc(Oc2c(Cl)cnc3nc[nH]c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056429/BDB056429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056429/BDB056429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056429/BDB056429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056429/BDB056429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056429/BDB056429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443511 IC50 25840 nM Low DOI: 10.1021/jm401115g
PMID: 24195668 		1