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3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)-2-propen-1-one

E3L050482
Internal ID: BDB050482
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB050482/BDB050482.sdf
Basic Properties
Compound ID
E3L050482
Internal ID
BDB050482
Molecular formula
C13H10ClNO
Molecular weight
231.682000
Exact mass
231.045092
XLogP
3.5642
TPSA
32.8600
HBA / HBD
1 / 1
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 7600.00000000 nM
1 activity record(s) imported
InChIKey
XSOAGLJGAHVYSG-BQYQJAHWSA-N
SMILES
O=C(/C=C/c1ccccc1Cl)c1ccc[nH]1
Aliases
BDBM50269354 (preferred) 3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)-2-propen-1-one (source_name) BDBM50269354 (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:BDBM50269354 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269354 Open - 10.1016/j.bmcl.2017.07.010 PMID: 28711350
PubChem CID6020016 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1ccccc1Cl)c1ccc[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050482/BDB050482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050482/BDB050482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050482/BDB050482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050482/BDB050482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050482/BDB050482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50269354 IC50 7600 nM Low DOI: 10.1016/j.bmcl.2017.07.010
PMID: 28711350 		1