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BDBM50206414

E3L048471
Internal ID: BDB048471
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048471/BDB048471.sdf
Basic Properties
Compound ID
E3L048471
Internal ID
BDB048471
Molecular formula
C26H26N4O5S
Molecular weight
506.584000
Exact mass
506.162391
XLogP
4.7010
TPSA
130.2500
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 314.00000000 nM
1 activity record(s) imported
InChIKey
QSKHBRBUJVMKMR-UHFFFAOYSA-N
SMILES
CC(C)OC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1
Aliases
BDBM50206414 (preferred) propan-2-yl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate (source_name) BDBM50206414 (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:BDBM50206414 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50206414 Open - 10.1016/j.ejmech.2016.08.026 PMID: 27573544
PubChem CID134148676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=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/BDB048471/BDB048471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048471/BDB048471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048471/BDB048471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048471/BDB048471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048471/BDB048471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50206414 IC50 314 nM Moderate DOI: 10.1016/j.ejmech.2016.08.026
PMID: 27573544 		1