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BDBM50206392

E3L048460
Internal ID: BDB048460
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048460/BDB048460.sdf
Basic Properties
Compound ID
E3L048460
Internal ID
BDB048460
Molecular formula
C25H24N4O5S
Molecular weight
492.557000
Exact mass
492.146741
XLogP
4.3125
TPSA
130.2500
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 208.00000000 nM
1 activity record(s) imported
InChIKey
LHDNLQKQBSMXMU-UHFFFAOYSA-N
SMILES
CCOC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1
Aliases
BDBM50206392 (preferred) ethyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate (source_name) BDBM50206392 (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:BDBM50206392 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50206392 Open - 10.1016/j.ejmech.2016.08.026 PMID: 27573544
PubChem CID134139821 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048460/BDB048460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048460/BDB048460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048460/BDB048460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048460/BDB048460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048460/BDB048460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50206392 IC50 208 nM Moderate DOI: 10.1016/j.ejmech.2016.08.026
PMID: 27573544 		1