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BDBM50334594

E3L052965
Internal ID: BDB052965
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052965/BDB052965.sdf
Basic Properties
Compound ID
E3L052965
Internal ID
BDB052965
Molecular formula
C23H25ClN6O3
Molecular weight
468.945000
Exact mass
468.167666
XLogP
3.8220
TPSA
100.6400
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
UYJNQQDJUOUFQJ-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
Aliases
BDBM50334594 (preferred) 2-((5-chloro-2-((2-methoxy-4-morpholin-4-ylphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide (source_name) BDBM50334594 (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:BDBM50334594 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50334594 Open - 10.1016/j.ejmech.2016.08.055 PMID: 27668758
PubChem CID9934347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052965/BDB052965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052965/BDB052965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052965/BDB052965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052965/BDB052965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052965/BDB052965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50334594 IC50 4 nM Very high DOI: 10.1016/j.ejmech.2016.08.055
PMID: 27668758 		1