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BDBM50349104

E3L053539
Internal ID: BDB053539
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053539/BDB053539.sdf
Basic Properties
Compound ID
E3L053539
Internal ID
BDB053539
Molecular formula
C33H37F3N8O3
Molecular weight
650.706000
Exact mass
650.294072
XLogP
5.2864
TPSA
126.3000
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 1376.00000000 nM
1 activity record(s) imported
InChIKey
MJJRBRKTAAJGIY-UHFFFAOYSA-N
SMILES
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OC(F)(F)F)nc1-2
Aliases
BDBM50349104 (preferred) N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50349104 (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:BDBM50349104 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349104 Open - 10.1016/j.bmcl.2011.05.122 PMID: 21723120
PubChem CID56676835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OC(F)(F)F)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053539/BDB053539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053539/BDB053539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053539/BDB053539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053539/BDB053539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053539/BDB053539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349104 IC50 1376 nM Low DOI: 10.1016/j.bmcl.2011.05.122
PMID: 21723120 		1