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BDBM50525572

E3L059210
Internal ID: BDB059210
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB059210/BDB059210.sdf
Basic Properties
Compound ID
E3L059210
Internal ID
BDB059210
Molecular formula
C19H19N5O
Molecular weight
333.395000
Exact mass
333.158960
XLogP
4.7046
TPSA
71.6400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
LKTNEXPODAWWFM-GHVJWSGMSA-N
SMILES
Cc1ccccc1/N=N/c1ccc(NC(=O)c2ccnn2C)c(C)c1
Aliases
BDBM50525572 (preferred) BDBM50525572 (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:BDBM50525572 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525572 Open - 10.1016/j.ejmech.2020.112777; 10.7270/Q2154N8M PMID: 32971427; 36274276
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1/N=N/c1ccc(NC(=O)c2ccnn2C)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059210/BDB059210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059210/BDB059210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059210/BDB059210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059210/BDB059210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059210/BDB059210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50525572 IC50 2430 nM Low DOI: 10.1016/j.ejmech.2020.112777
PMID: 32971427 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50525572 IC50 30 nM High DOI: 10.7270/Q2154N8M
PMID: 36274276 		1