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BDBM50605061

E3L062647
Internal ID: BDB062647
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062647/BDB062647.sdf
Basic Properties
Compound ID
E3L062647
Internal ID
BDB062647
Molecular formula
C20H16N2O2S
Molecular weight
348.427000
Exact mass
348.093249
XLogP
4.3857
TPSA
44.1200
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
EC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
UKCXVSBMMYPENO-UHFFFAOYSA-N
SMILES
COc1ccc(Cn2cc(C(=O)c3nccs3)c3ccccc32)cc1
Aliases
BDBM50605061 (preferred) [1-[(4-Methoxyphenyl)methyl]indol-3-yl]-(1,3-thiazol-2-yl)methanone (source_name) BDBM50605061 (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:BDBM50605061 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605061 Open - 10.7270/Q27D3076 PMID: 35416668
PubChem CID168272242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cn2cc(C(=O)c3nccs3)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062647/BDB062647.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062647/BDB062647.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062647/BDB062647.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062647/BDB062647.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062647/BDB062647.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50605061 EC50 110 nM Moderate DOI: 10.7270/Q27D3076
PMID: 35416668 		1