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BDBM50224731

E3L048883
Internal ID: BDB048883
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048883/BDB048883.sdf
Basic Properties
Compound ID
E3L048883
Internal ID
BDB048883
Molecular formula
C14H13ClN4
Molecular weight
272.739000
Exact mass
272.082874
XLogP
3.3443
TPSA
44.8100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 570.00000000 nM
3 activity record(s) imported
InChIKey
ZVFVCZFMGYYLHN-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1
Aliases
BDBM50224731 (preferred) 4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N,N-dimethylaniline (source_name) BDBM50224731 (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:BDBM50224731 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224731 Open - 10.1016/j.bmcl.2007.09.076; 10.1016/j.bmc.2010.09.020; 10.1016/j.ejmech.2010.10.017 PMID: 17933533; 20934346; 21093113
PubChem CID5205832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048883/BDB048883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048883/BDB048883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048883/BDB048883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048883/BDB048883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048883/BDB048883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224731 IC50 570 nM Moderate DOI: 10.1016/j.bmcl.2007.09.076
PMID: 17933533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224731 IC50 4970 nM Low DOI: 10.1016/j.bmc.2010.09.020
PMID: 20934346 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224731 IC50 570 nM Moderate DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1