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BDBM50375655

E3L054388
Internal ID: BDB054388
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054388/BDB054388.sdf
Basic Properties
Compound ID
E3L054388
Internal ID
BDB054388
Molecular formula
C15H14F2N6O3S
Molecular weight
396.379000
Exact mass
396.081616
XLogP
1.0687
TPSA
149.1500
HBA / HBD
7 / 4
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
JYXXUTRJQLQXSJ-UHFFFAOYSA-N
SMILES
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(O)c1c(F)cccc1F
Aliases
BDBM50375655 (preferred) 4-[[5-Amino-1-[(2,6-difluorophenyl)-hydroxymethyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (source_name) BDBM50375655 (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:BDBM50375655 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50375655 Open - 10.1073/pnas.0708800104 PMID: 18077363
PubChem CID44450679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(O)c1c(F)cccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054388/BDB054388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054388/BDB054388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054388/BDB054388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054388/BDB054388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054388/BDB054388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50375655 IC50 11 nM High DOI: 10.1073/pnas.0708800104
PMID: 18077363 		1