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

E3L047957
Internal ID: BDB047957
Activity data available Local docking-ready structure
Dock with O14965 Dock with P35869 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB047957/BDB047957.sdf
Basic Properties
Compound ID
E3L047957
Internal ID
BDB047957
Molecular formula
C16H10BrN3O2
Molecular weight
356.179000
Exact mass
354.995639
XLogP
5.1822
TPSA
81.2400
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 1300.00000000 nM
3 activity record(s) imported
InChIKey
HYMACPDEJIEMST-UHFFFAOYSA-N
SMILES
O=Nc1c(-c2c(O)[nH]c3c(Br)cccc23)[nH]c2ccccc12
Aliases
BDBM50191405 (preferred) 7-bromo-3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one (source_name) BDBM50191405 (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:BDBM50191405 medium
; target=Aurora kinase A
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50191405 medium
; target=Aryl hydrocarbon receptor
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50191405 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191405 Open - 10.1021/jm070077z; 10.1021/jm060314i; 10.1021/ml300207a PMID: 17665890; 16854069; 23336033
PubChem CID135423792 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Nc1c(-c2c(O)[nH]c3c(Br)cccc23)[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047957/BDB047957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047957/BDB047957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047957/BDB047957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047957/BDB047957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047957/BDB047957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50191405 IC50 20000 nM Low DOI: 10.1021/jm060314i
PMID: 16854069 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50191405 IC50 100000 nM Low DOI: 10.1021/jm070077z
PMID: 17665890 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50191405 IC50 1300 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1