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Flt3/chk1-IN-2

E3L064412
Internal ID: BDB064412
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB064412/BDB064412.sdf
Basic Properties
Compound ID
E3L064412
Internal ID
BDB064412
Molecular formula
C18H23F3N6O2S
Molecular weight
444.483000
Exact mass
444.155530
XLogP
2.3174
TPSA
113.2400
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 1864.00000000 nM
1 activity record(s) imported
InChIKey
PROGKLMIRQVLRO-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
Aliases
BDBM50631824 (preferred) Flt3/chk1-IN-2 (source_name) BDBM50631824 (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:BDBM50631824 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631824 Open - 10.1039/d3md00597f PMID: 38389894
PubChem CID171038130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064412/BDB064412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064412/BDB064412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064412/BDB064412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064412/BDB064412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064412/BDB064412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50631824 IC50 1864 nM Low DOI: 10.1039/d3md00597f
PMID: 38389894 		1