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BDBM50469174

E3L057433
Internal ID: BDB057433
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057433/BDB057433.sdf
Basic Properties
Compound ID
E3L057433
Internal ID
BDB057433
Molecular formula
C18H14N6O2
Molecular weight
346.350000
Exact mass
346.117824
XLogP
3.9801
TPSA
109.6300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 325.00000000 nM
1 activity record(s) imported
InChIKey
PPLFGFPGFPCCMD-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(-c3ccccc3)nc3cc([N+](=O)[O-])ccc23)n[nH]1
Aliases
BDBM50469174 (preferred) N-(5-methyl-1H-pyrazol-3-yl)-7-nitro-2-phenylquinazolin-4-amine (source_name) BDBM50469174 (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:BDBM50469174 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469174 Open - 10.1016/j.ejmech.2018.08.053 PMID: 30196060
PubChem CID141483896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(-c3ccccc3)nc3cc([N+](=O)[O-])ccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057433/BDB057433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057433/BDB057433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057433/BDB057433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057433/BDB057433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057433/BDB057433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50469174 IC50 325 nM Moderate DOI: 10.1016/j.ejmech.2018.08.053
PMID: 30196060 		1