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BDBM50191396

E3L047954
Internal ID: BDB047954
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB047954/BDB047954.sdf
Basic Properties
Compound ID
E3L047954
Internal ID
BDB047954
Molecular formula
C20H19BrN4O2
Molecular weight
427.302000
Exact mass
426.069138
XLogP
4.0527
TPSA
73.2100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
CYXGVPFAWCPIFH-HKOYGPOVSA-N
SMILES
CN(C)CCO/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21
Aliases
BDBM50191396 (preferred) (2''Z,3''E)-7-bromoindirubin-3''-[O-(2-dimethylaminoethyl)oxime] (source_name) BDBM50191396 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50191396 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191396 Open - 10.1021/jm060314i PMID: 16854069
PubChem CID135423824 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCO/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047954/BDB047954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047954/BDB047954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047954/BDB047954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047954/BDB047954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047954/BDB047954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50191396 IC50 25000 nM Low DOI: 10.1021/jm060314i
PMID: 16854069 		1