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BDBM50563365

E3L060662
Internal ID: BDB060662
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB060662/BDB060662.sdf
Basic Properties
Compound ID
E3L060662
Internal ID
BDB060662
Molecular formula
C15H9F3N2O
Molecular weight
290.244000
Exact mass
290.066698
XLogP
3.8127
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 1.20000000 nM
2 activity record(s) imported
InChIKey
LANJLFOCGPBZLQ-UHFFFAOYSA-N
SMILES
O=C(c1cccc(C(F)(F)F)n1)c1c[nH]c2ccccc12
Aliases
BDBM50563365 (preferred) (1H-Indol-3-yl)(6-(trifluoromethyl)pyridin-2-yl)methanone (source_name) BDBM50563365 (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:BDBM50563365 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563365 Open - 10.1016/j.ejmech.2021.113231; 10.7270/Q2154N8M PMID: 33582577; 36274276
PubChem CID139561036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(C(F)(F)F)n1)c1c[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060662/BDB060662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060662/BDB060662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060662/BDB060662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060662/BDB060662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060662/BDB060662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50563365 EC50 1.2 nM Very high DOI: 10.7270/Q2154N8M
PMID: 36274276 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50563365 EC50 2 nM Very high DOI: 10.1016/j.ejmech.2021.113231
PMID: 33582577 		1