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BDBM209969

E3L008533
Internal ID: BDB008533
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008533/BDB008533.sdf
Basic Properties
Compound ID
E3L008533
Internal ID
BDB008533
Molecular formula
C20H19N5O4
Molecular weight
393.403000
Exact mass
393.143704
XLogP
3.4209
TPSA
139.4600
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 260.00000000 nM
2 activity record(s) imported
InChIKey
AUUZTNDIZZYRHI-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc(Nc2ncc(N)c(Nc3ccccc3C(=O)O)n2)cc1
Aliases
BDBM209969 (preferred) 2-[[5-Amino-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid (source_name) BDBM209969 (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:BDBM209969 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209969 Open - 10.7270/Q2J1020R
PubChem CID71472626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(Nc2ncc(N)c(Nc3ccccc3C(=O)O)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008533/BDB008533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008533/BDB008533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008533/BDB008533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008533/BDB008533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008533/BDB008533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209969 IC50 260 nM Moderate DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209969 IC50 1490 nM Low DOI: 10.7270/Q2J1020R 1