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BDBM50318095

E3L052421
Internal ID: BDB052421
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052421/BDB052421.sdf
Basic Properties
Compound ID
E3L052421
Internal ID
BDB052421
Molecular formula
C18H15F3N6O
Molecular weight
388.353000
Exact mass
388.125944
XLogP
2.8370
TPSA
98.7200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AHUQZOZSCWOMOS-UHFFFAOYSA-N
SMILES
Cn1nc(C(N)=O)c2c1-c1nc(Nc3cccc(C(F)(F)F)c3)ncc1CC2
Aliases
BDBM50318095 (preferred) 1-Methyl-8-[3-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50318095 (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:BDBM50318095 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318095 Open - 10.1021/jm901713n PMID: 20397705
PubChem CID46886878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(N)=O)c2c1-c1nc(Nc3cccc(C(F)(F)F)c3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052421/BDB052421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052421/BDB052421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052421/BDB052421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052421/BDB052421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052421/BDB052421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318095 IC50 >10000 nM Low DOI: 10.1021/jm901713n
PMID: 20397705 		1