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BDBM50443501

E3L056419
Internal ID: BDB056419
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056419/BDB056419.sdf
Basic Properties
Compound ID
E3L056419
Internal ID
BDB056419
Molecular formula
C22H18ClN7O3
Molecular weight
463.885000
Exact mass
463.115965
XLogP
4.6612
TPSA
123.7500
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 71.00000000 nM
2 activity record(s) imported
InChIKey
AFWWHBTVEBALQB-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4nc(-c5cn(C)nc5C)[nH]c34)cc2)on1
Aliases
BDBM50443501 (preferred) 4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-(3-methyl-1,2-oxazol-5-yl)benzamide (source_name) BDBM50443501 (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:BDBM50443501 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443501 Open - 10.1021/jm401115g PMID: 24195668
PubChem CID72735062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4nc(-c5cn(C)nc5C)[nH]c34)cc2)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056419/BDB056419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056419/BDB056419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056419/BDB056419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056419/BDB056419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056419/BDB056419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443501 IC50 95 nM High DOI: 10.1021/jm401115g
PMID: 24195668 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443501 IC50 71 nM High DOI: 10.1021/jm401115g
PMID: 24195668 		1