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BDBM50349093

E3L053528
Internal ID: BDB053528
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053528/BDB053528.sdf
Basic Properties
Compound ID
E3L053528
Internal ID
BDB053528
Molecular formula
C36H41F3N8O3
Molecular weight
690.771000
Exact mass
690.325372
XLogP
6.1612
TPSA
117.5100
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
50 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
MWTWLPODPMOIIN-UHFFFAOYSA-N
SMILES
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC(F)(F)F)nc1-2
Aliases
BDBM50349093 (preferred) N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50349093 (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:BDBM50349093 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349093 Open - 10.1016/j.bmcl.2011.05.122 PMID: 21723120
PubChem CID56663194 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)N4CCC(N(C)C)CC4)cc3OC(F)(F)F)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053528/BDB053528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053528/BDB053528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053528/BDB053528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053528/BDB053528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053528/BDB053528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349093 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.05.122
PMID: 21723120 		1