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BDBM50318608

E3L052502
Internal ID: BDB052502
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052502/BDB052502.sdf
Basic Properties
Compound ID
E3L052502
Internal ID
BDB052502
Molecular formula
C23H25ClN6O3
Molecular weight
468.945000
Exact mass
468.167666
XLogP
3.2680
TPSA
103.5400
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
JRZOYDCGHBZCQE-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccc(OCCO)cc5)[nH]c34)CC2)no1
Aliases
BDBM50318608 (preferred) 2-[4-[6-chloro-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol (source_name) BDBM50318608 (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:BDBM50318608 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318608 Open - 10.1016/j.ejmech.2010.10.017; 10.1021/jm100262j PMID: 21093113; 20565112
PubChem CID46868085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccc(OCCO)cc5)[nH]c34)CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052502/BDB052502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052502/BDB052502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052502/BDB052502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052502/BDB052502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052502/BDB052502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318608 IC50 20 nM High DOI: 10.1021/jm100262j
PMID: 20565112 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318608 IC50 29 nM High DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1