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7-fluoro-3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one

E3L047969
Internal ID: BDB047969
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047969/BDB047969.sdf
Basic Properties
Compound ID
E3L047969
Internal ID
BDB047969
Molecular formula
C16H10FN3O2
Molecular weight
295.273000
Exact mass
295.075705
XLogP
4.5588
TPSA
81.2400
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
CURXWONZHCZVOV-UHFFFAOYSA-N
SMILES
O=Nc1c(-c2c(O)[nH]c3c(F)cccc23)[nH]c2ccccc12
Aliases
BDBM50191448 (preferred) 7-fluoro-3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one (source_name) BDBM50191448 (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:BDBM50191448 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191448 Open - 10.1021/jm070077z PMID: 17665890
PubChem CID135423790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Nc1c(-c2c(O)[nH]c3c(F)cccc23)[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047969/BDB047969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047969/BDB047969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047969/BDB047969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047969/BDB047969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047969/BDB047969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50191448 IC50 2000 nM Low DOI: 10.1021/jm070077z
PMID: 17665890 		1