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Indirubin-3'-monoxime

E3L046401
Internal ID: BDB046401
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB046401/BDB046401.sdf
Basic Properties
Compound ID
E3L046401
Internal ID
BDB046401
Molecular formula
C16H11N3O2
Molecular weight
277.283000
Exact mass
277.085127
XLogP
4.4197
TPSA
81.2400
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
FQCPPVRJPILDIK-UHFFFAOYSA-N
SMILES
O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
Aliases
BDBM50132003 (preferred) Indirubin-3'-monoxime (source_name) BDBM50132003 (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:BDBM50132003 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50132003 Open - 10.1021/jm070077z PMID: 17665890
PubChem CID3707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046401/BDB046401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046401/BDB046401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046401/BDB046401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046401/BDB046401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046401/BDB046401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50132003 IC50 4000 nM Low DOI: 10.1021/jm070077z
PMID: 17665890 		1