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BDBM50318097

E3L052423
Internal ID: BDB052423
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052423/BDB052423.sdf
Basic Properties
Compound ID
E3L052423
Internal ID
BDB052423
Molecular formula
C17H15N7O3
Molecular weight
365.353000
Exact mass
365.123637
XLogP
1.7264
TPSA
141.8600
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RNNCVRNBQXSBEN-UHFFFAOYSA-N
SMILES
Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc([N+](=O)[O-])cc3)ncc1CC2
Aliases
BDBM50318097 (preferred) 1-Methyl-8-(4-nitroanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50318097 (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:BDBM50318097 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318097 Open - 10.1021/jm901713n PMID: 20397705
PubChem CID46887033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc([N+](=O)[O-])cc3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052423/BDB052423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052423/BDB052423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052423/BDB052423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052423/BDB052423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052423/BDB052423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318097 IC50 >10000 nM Low DOI: 10.1021/jm901713n
PMID: 20397705 		1