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BDBM50198076

E3L048271
Internal ID: BDB048271
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048271/BDB048271.sdf
Basic Properties
Compound ID
E3L048271
Internal ID
BDB048271
Molecular formula
C17H12F3N3OS
Molecular weight
363.364000
Exact mass
363.065318
XLogP
4.3342
TPSA
45.5600
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 370.00000000 nM
1 activity record(s) imported
InChIKey
SBWZCGURSKPMSJ-WAQMNQRUSA-N
SMILES
CN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccc(C(F)(F)F)cc1
Aliases
BDBM50198076 (preferred) BDBM50198076 (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:BDBM50198076 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198076 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048271/BDB048271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048271/BDB048271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048271/BDB048271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048271/BDB048271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048271/BDB048271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198076 IC50 370 nM Moderate DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1