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BDBM50206418

E3L048475
Internal ID: BDB048475
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048475/BDB048475.sdf
Basic Properties
Compound ID
E3L048475
Internal ID
BDB048475
Molecular formula
C24H20N4O3
Molecular weight
412.449000
Exact mass
412.153541
XLogP
4.4213
TPSA
107.1100
HBA / HBD
4 / 4
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 790.00000000 nM
1 activity record(s) imported
InChIKey
LTKZCFJVDKEUFE-QXMHVHEDSA-N
SMILES
O=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NCc4ccccc4)cc23)c1
Aliases
BDBM50206418 (preferred) (Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid (source_name) BDBM50206418 (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:BDBM50206418 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50206418 Open - 10.1016/j.ejmech.2016.08.026 PMID: 27573544
PubChem CID134154707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NCc4ccccc4)cc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048475/BDB048475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048475/BDB048475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048475/BDB048475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048475/BDB048475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048475/BDB048475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50206418 IC50 790 nM Moderate DOI: 10.1016/j.ejmech.2016.08.026
PMID: 27573544 		1