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AHR antagonist 2

E3L063108
Internal ID: BDB063108
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063108/BDB063108.sdf
Basic Properties
Compound ID
E3L063108
Internal ID
BDB063108
Molecular formula
C20H17F3N4O3
Molecular weight
418.375000
Exact mass
418.125275
XLogP
3.2148
TPSA
97.2300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 0.88500000 nM
1 activity record(s) imported
InChIKey
CSSGBPKFVJOAIZ-LBPRGKRZSA-N
SMILES
C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1
Aliases
BDBM50612694 (preferred) AHR antagonist 2 (source_name) BDBM50612694 (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:BDBM50612694 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612694 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID138634553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063108/BDB063108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063108/BDB063108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063108/BDB063108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063108/BDB063108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063108/BDB063108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50612694 IC50 0.885 nM Very high DOI: 10.7270/Q2154N8M
PMID: 36274276 		1