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BDBM50556476

E3L060528
Internal ID: BDB060528
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB060528/BDB060528.sdf
Basic Properties
Compound ID
E3L060528
Internal ID
BDB060528
Molecular formula
C20H16N4O2
Molecular weight
344.374000
Exact mass
344.127326
XLogP
3.3893
TPSA
69.9000
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JLUBUVIDCCTEMA-UHFFFAOYSA-N
SMILES
CC(=O)Oc1ccc(C(c2ccccn2)n2nnc3ccccc32)cc1
Aliases
BDBM50556476 (preferred) [4-[Benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate (source_name) BDBM50556476 (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:BDBM50556476 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556476 Open - 10.1016/j.ejmech.2020.112777 PMID: 32971427
PubChem CID162672710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Oc1ccc(C(c2ccccn2)n2nnc3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060528/BDB060528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060528/BDB060528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060528/BDB060528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060528/BDB060528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060528/BDB060528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50556476 EC50 >100000 nM Low DOI: 10.1016/j.ejmech.2020.112777
PMID: 32971427 		1