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BDBM50465495

E3L057210
Internal ID: BDB057210
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057210/BDB057210.sdf
Basic Properties
Compound ID
E3L057210
Internal ID
BDB057210
Molecular formula
C16H13N3O3S
Molecular weight
327.365000
Exact mass
327.067762
XLogP
2.2377
TPSA
91.9200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
IYFYJKQMPGEKRZ-UHFFFAOYSA-N
SMILES
O=c1[nH]cc(-c2ccncc2)cc1NS(=O)(=O)c1ccccc1
Aliases
BDBM50465495 (preferred) N-(6-Oxo-1,6-dihydro-[3,4']bipyridinyl-5-yl)-benzenesulfonamide (source_name) BDBM50465495 (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:BDBM50465495 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465495 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID58692572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cc(-c2ccncc2)cc1NS(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057210/BDB057210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057210/BDB057210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057210/BDB057210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057210/BDB057210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057210/BDB057210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50465495 Ki >100000 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1