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4-[(4-Anilino-5-nitropyrimidin-2-yl)amino]benzoic acid

E3L054433
Internal ID: BDB054433
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054433/BDB054433.sdf
Basic Properties
Compound ID
E3L054433
Internal ID
BDB054433
Molecular formula
C17H13N5O4
Molecular weight
351.322000
Exact mass
351.096754
XLogP
3.5702
TPSA
130.2800
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 346.00000000 nM
1 activity record(s) imported
InChIKey
WMSHTIRWIOFMAY-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
Aliases
BDBM50377243 (preferred) 4-[(4-Anilino-5-nitropyrimidin-2-yl)amino]benzoic acid (source_name) BDBM50377243 (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:BDBM50377243 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377243 Open - 10.1016/j.bmcl.2008.05.001 PMID: 18502127
PubChem CID44448397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054433/BDB054433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054433/BDB054433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054433/BDB054433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054433/BDB054433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054433/BDB054433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50377243 IC50 346 nM Moderate DOI: 10.1016/j.bmcl.2008.05.001
PMID: 18502127 		1