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BDBM50318062

E3L052389
Internal ID: BDB052389
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052389/BDB052389.sdf
Basic Properties
Compound ID
E3L052389
Internal ID
BDB052389
Molecular formula
C17H15FN6O
Molecular weight
338.346000
Exact mass
338.129137
XLogP
1.9573
TPSA
98.7200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1181.00000000 nM
1 activity record(s) imported
InChIKey
OYDGHJTZNAFKAQ-UHFFFAOYSA-N
SMILES
Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3F)ncc1CC2
Aliases
BDBM50318062 (preferred) 8-(2-Fluoroanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50318062 (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:BDBM50318062 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318062 Open - 10.1021/jm901713n PMID: 20397705
PubChem CID46887070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3F)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052389/BDB052389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052389/BDB052389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052389/BDB052389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052389/BDB052389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052389/BDB052389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318062 IC50 1181 nM Low DOI: 10.1021/jm901713n
PMID: 20397705 		1