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AHR antagonist 5 free base

E3L063110
Internal ID: BDB063110
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063110/BDB063110.sdf
Basic Properties
Compound ID
E3L063110
Internal ID
BDB063110
Molecular formula
C25H24FN7
Molecular weight
441.514000
Exact mass
441.207722
XLogP
4.8995
TPSA
83.7900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
QPFPBVPZIIDXGT-QGZVFWFLSA-N
SMILES
CC(C)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
Aliases
BDBM50612696 (preferred) AHR antagonist 5 free base (source_name) BDBM50612696 (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:BDBM50612696 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612696 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID140944699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063110/BDB063110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063110/BDB063110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063110/BDB063110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063110/BDB063110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063110/BDB063110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50612696 IC50 <500 nM Uncertain DOI: 10.7270/Q2154N8M
PMID: 36274276 		1