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3-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1H-indole

E3L060532
Internal ID: BDB060532
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB060532/BDB060532.sdf
Basic Properties
Compound ID
E3L060532
Internal ID
BDB060532
Molecular formula
C21H18N2O
Molecular weight
314.388000
Exact mass
314.141913
XLogP
4.7517
TPSA
37.9100
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
EC50 unknown 21720.00000000 nM
1 activity record(s) imported
InChIKey
GEVQBEHNBPSQEH-UHFFFAOYSA-N
SMILES
COc1ccc(C(c2ccccn2)c2c[nH]c3ccccc23)cc1
Aliases
BDBM50556480 (preferred) 3-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1H-indole (source_name) BDBM50556480 (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:BDBM50556480 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556480 Open - 10.1016/j.ejmech.2020.112777 PMID: 32971427
PubChem CID162655114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(c2ccccn2)c2c[nH]c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060532/BDB060532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060532/BDB060532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060532/BDB060532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060532/BDB060532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060532/BDB060532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50556480 EC50 21720 nM Low DOI: 10.1016/j.ejmech.2020.112777
PMID: 32971427 		1