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BDBM50613366

E3L063165
Internal ID: BDB063165
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063165/BDB063165.sdf
Basic Properties
Compound ID
E3L063165
Internal ID
BDB063165
Molecular formula
C18H16N2O3
Molecular weight
308.337000
Exact mass
308.116092
XLogP
2.7994
TPSA
60.3300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 0.30400000 nM
1 activity record(s) imported
InChIKey
VOVITHMCNDEBJU-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)c2cc3ccccc3n(C)c2=O)cc1
Aliases
BDBM50613366 (preferred) N-(4-methoxyphenyl)-1-methyl-2-oxoquinoline-3-carboxamide (source_name) BDBM50613366 (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:BDBM50613366 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613366 Open - 10.7270/Q2B85DDQ PMID: 37312860
PubChem CID168757241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)c2cc3ccccc3n(C)c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063165/BDB063165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063165/BDB063165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063165/BDB063165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063165/BDB063165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063165/BDB063165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50613366 EC50 0.304 nM Very high DOI: 10.7270/Q2B85DDQ
PMID: 37312860 		1