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(2''Z)-7-iodoindirubin

E3L047970
Internal ID: BDB047970
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047970/BDB047970.sdf
Basic Properties
Compound ID
E3L047970
Internal ID
BDB047970
Molecular formula
C16H9IN2O2
Molecular weight
388.164000
Exact mass
387.970876
XLogP
3.7952
TPSA
65.4500
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
OUWDTFBGCYJAMD-UHFFFAOYSA-N
SMILES
O=C1C(c2c(O)[nH]c3c(I)cccc23)=Nc2ccccc21
Aliases
BDBM50191449 (preferred) (2''Z)-7-iodoindirubin (source_name) BDBM50191449 (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:BDBM50191449 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191449 Open - 10.1021/jm070077z PMID: 17665890
PubChem CID135423784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(c2c(O)[nH]c3c(I)cccc23)=Nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047970/BDB047970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047970/BDB047970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047970/BDB047970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047970/BDB047970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047970/BDB047970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50191449 IC50 >100000 nM Low DOI: 10.1021/jm070077z
PMID: 17665890 		1