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BDBM50345579

E3L053302
Internal ID: BDB053302
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053302/BDB053302.sdf
Basic Properties
Compound ID
E3L053302
Internal ID
BDB053302
Molecular formula
C30H33F3N6O3
Molecular weight
582.627000
Exact mass
582.256624
XLogP
2.8689
TPSA
102.7300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
42 / 4
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
SUXYGJZMCWKJJI-UHFFFAOYSA-N
SMILES
CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
Aliases
BDBM50345579 (preferred) 5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)-2-methylphenyl)ethynyl)-N,1-dimethyl-1H-imidazole-2-carboxamide (source_name) BDBM50345579 (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:BDBM50345579 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345579 Open - 10.1016/j.bmcl.2011.04.060 PMID: 21561767
PubChem CID46864270 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053302/BDB053302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053302/BDB053302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053302/BDB053302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053302/BDB053302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053302/BDB053302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50345579 IC50 >3000 nM Low DOI: 10.1016/j.bmcl.2011.04.060
PMID: 21561767 		1