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BDBM50503354

E3L058121
Internal ID: BDB058121
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058121/BDB058121.sdf
Basic Properties
Compound ID
E3L058121
Internal ID
BDB058121
Molecular formula
C15H11F2N5O3S
Molecular weight
379.348000
Exact mass
379.055067
XLogP
1.6358
TPSA
119.9700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
HTFSQZHIWGSTMP-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(Nc2ncn(C(=O)c3c(F)cccc3F)n2)cc1
Aliases
BDBM50503354 (preferred) 4-[[1-(2,6-Difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide (source_name) BDBM50503354 (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:BDBM50503354 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503354 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID141143841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(Nc2ncn(C(=O)c3c(F)cccc3F)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058121/BDB058121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058121/BDB058121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058121/BDB058121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058121/BDB058121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058121/BDB058121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50503354 IC50 18 nM High DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1