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BDBM50206391

E3L048459
Internal ID: BDB048459
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048459/BDB048459.sdf
Basic Properties
Compound ID
E3L048459
Internal ID
BDB048459
Molecular formula
C24H20N4O6S
Molecular weight
492.513000
Exact mass
492.110355
XLogP
3.6186
TPSA
150.4800
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
GCACJMCPQBNCGG-QXMHVHEDSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2ccc3[nH]nc(-c4cccc(NC(=O)/C=C\C(=O)O)c4)c3c2)cc1
Aliases
BDBM50206391 (preferred) (Z)-4-[3-[5-[(4-methoxyphenyl)sulfonylamino]-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid (source_name) BDBM50206391 (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:BDBM50206391 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50206391 Open - 10.1016/j.ejmech.2016.08.026 PMID: 27573544
PubChem CID134136983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2ccc3[nH]nc(-c4cccc(NC(=O)/C=C\C(=O)O)c4)c3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048459/BDB048459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048459/BDB048459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048459/BDB048459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048459/BDB048459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048459/BDB048459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50206391 IC50 480 nM Moderate DOI: 10.1016/j.ejmech.2016.08.026
PMID: 27573544 		1