< Back to small molecule database

BDBM50615135

E3L063221
Internal ID: BDB063221
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063221/BDB063221.sdf
Basic Properties
Compound ID
E3L063221
Internal ID
BDB063221
Molecular formula
C18H20N2O2
Molecular weight
296.370000
Exact mass
296.152478
XLogP
3.0774
TPSA
51.1000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 0.16100000 nM
1 activity record(s) imported
InChIKey
JGGQUZLRSUXFRA-LBPRGKRZSA-N
SMILES
C[C@H]1CCCc2c1cc(C(=O)Nc1ccccc1)c(=O)n2C
Aliases
BDBM50615135 (preferred) (5S)-1,5-dimethyl-2-oxo-N-phenyl-5,6,7,8-tetrahydroquinoline-3-carboxamide (source_name) BDBM50615135 (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:BDBM50615135 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615135 Open - 10.7270/Q2NV9PJ0 PMID: 37197478
PubChem CID168129459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCc2c1cc(C(=O)Nc1ccccc1)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063221/BDB063221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063221/BDB063221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063221/BDB063221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063221/BDB063221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063221/BDB063221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50615135 EC50 0.161 nM Very high DOI: 10.7270/Q2NV9PJ0
PMID: 37197478 		1