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BDBM50613370

E3L063169
Internal ID: BDB063169
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063169/BDB063169.sdf
Basic Properties
Compound ID
E3L063169
Internal ID
BDB063169
Molecular formula
C18H16N2O2
Molecular weight
292.338000
Exact mass
292.121178
XLogP
3.0992
TPSA
51.1000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 0.09710000 nM
1 activity record(s) imported
InChIKey
VVTXVOYXCYIENF-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)c2cc3ccccc3n(C)c2=O)cc1
Aliases
BDBM50613370 (preferred) 1-methyl-N-(4-methylphenyl)-2-oxoquinoline-3-carboxamide (source_name) BDBM50613370 (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:BDBM50613370 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613370 Open - 10.7270/Q2B85DDQ PMID: 37312860
PubChem CID806407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)c2cc3ccccc3n(C)c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063169/BDB063169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063169/BDB063169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063169/BDB063169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063169/BDB063169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063169/BDB063169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50613370 EC50 0.0971 nM Very high DOI: 10.7270/Q2B85DDQ
PMID: 37312860 		1