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BDBM50443500

E3L056418
Internal ID: BDB056418
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056418/BDB056418.sdf
Basic Properties
Compound ID
E3L056418
Internal ID
BDB056418
Molecular formula
C24H19ClN6O2
Molecular weight
458.909000
Exact mass
458.125802
XLogP
5.3648
TPSA
97.7200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 29.00000000 nM
4 activity record(s) imported
InChIKey
CNHCGAFMYXVVCT-UHFFFAOYSA-N
SMILES
Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c2[nH]1
Aliases
BDBM50443500 (preferred) Benzamide, 4-[[6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-phenyl- (source_name) BDBM50443500 (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:BDBM50443500 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443500 Open - 10.1021/jm401115g PMID: 24195668
PubChem CID72734886 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)Nc4ccccc4)cc3)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056418/BDB056418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056418/BDB056418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056418/BDB056418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056418/BDB056418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056418/BDB056418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443500 IC50 29 nM High DOI: 10.1021/jm401115g
PMID: 24195668 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443500 IC50 107 nM Moderate DOI: 10.1021/jm401115g
PMID: 24195668 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443500 IC50 65 nM High DOI: 10.1021/jm401115g
PMID: 24195668 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443500 IC50 67 nM High DOI: 10.1021/jm401115g
PMID: 24195668 		1