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BDBM50536410

E3L059777
Internal ID: BDB059777
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB059777/BDB059777.sdf
Basic Properties
Compound ID
E3L059777
Internal ID
BDB059777
Molecular formula
C21H26N4O6S
Molecular weight
462.528000
Exact mass
462.157306
XLogP
1.4296
TPSA
119.0900
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
INNGAVFDQLSCJJ-UHFFFAOYSA-N
SMILES
COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
Aliases
BDBM50536410 (preferred) N-[6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]-2-morpholin-4-ylacetamide (source_name) BDBM50536410 (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:BDBM50536410 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536410 Open - 10.1021/acs.jmedchem.6b00799 PMID: 27429068
PubChem CID134957362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059777/BDB059777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059777/BDB059777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059777/BDB059777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059777/BDB059777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059777/BDB059777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50536410 IC50 <10000 nM Uncertain DOI: 10.1021/acs.jmedchem.6b00799
PMID: 27429068 		1