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Bisacodyl

E3L003236
Internal ID: BDB003236
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB003236/BDB003236.sdf
Basic Properties
Compound ID
E3L003236
Internal ID
BDB003236
Molecular formula
C22H19NO4
Molecular weight
361.397000
Exact mass
361.131408
XLogP
4.1124
TPSA
65.4900
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
EC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
KHOITXIGCFIULA-UHFFFAOYSA-N
SMILES
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
Aliases
BDBM61400 (preferred) Bisacodyl (source_name) BDBM61400 (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:BDBM61400 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61400 Open - 10.1016/j.ejmech.2020.112777 PMID: 32971427
PubChem CID2391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003236/BDB003236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003236/BDB003236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003236/BDB003236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003236/BDB003236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003236/BDB003236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM61400 EC50 >1000000 nM Low DOI: 10.1016/j.ejmech.2020.112777
PMID: 32971427 		1