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BDBM50206445

E3L048479
Internal ID: BDB048479
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048479/BDB048479.sdf
Basic Properties
Compound ID
E3L048479
Internal ID
BDB048479
Molecular formula
C19H17N3O3
Molecular weight
335.363000
Exact mass
335.126991
XLogP
3.2877
TPSA
84.0800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 9610.00000000 nM
1 activity record(s) imported
InChIKey
DQZZMLOOOMDDOU-ZHACJKMWSA-N
SMILES
CCOC(=O)/C=C/C(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1
Aliases
BDBM50206445 (preferred) ethyl (E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoate (source_name) BDBM50206445 (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:BDBM50206445 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50206445 Open - 10.1016/j.ejmech.2016.08.026 PMID: 27573544
PubChem CID134153554 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)/C=C/C(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048479/BDB048479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048479/BDB048479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048479/BDB048479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048479/BDB048479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048479/BDB048479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50206445 IC50 9610 nM Low DOI: 10.1016/j.ejmech.2016.08.026
PMID: 27573544 		1