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BDBM50269353

E3L050481
Internal ID: BDB050481
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB050481/BDB050481.sdf
Basic Properties
Compound ID
E3L050481
Internal ID
BDB050481
Molecular formula
C14H13NO2
Molecular weight
227.263000
Exact mass
227.094629
XLogP
2.9194
TPSA
42.0900
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
UKBOFKJNWJETFB-CMDGGOBGSA-N
SMILES
COc1ccccc1/C=C/C(=O)c1ccc[nH]1
Aliases
BDBM50269353 (preferred) (E)-3-(2-methoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (source_name) BDBM50269353 (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:BDBM50269353 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269353 Open - 10.1016/j.bmcl.2017.07.010 PMID: 28711350
PubChem CID102435977 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1/C=C/C(=O)c1ccc[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050481/BDB050481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050481/BDB050481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050481/BDB050481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050481/BDB050481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050481/BDB050481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50269353 IC50 1500 nM Low DOI: 10.1016/j.bmcl.2017.07.010
PMID: 28711350 		1