< Back to small molecule database

BDBM50615132

E3L063218
Internal ID: BDB063218
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063218/BDB063218.sdf
Basic Properties
Compound ID
E3L063218
Internal ID
BDB063218
Molecular formula
C17H18N2O2
Molecular weight
282.343000
Exact mass
282.136828
XLogP
2.3723
TPSA
51.1000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 0.29700000 nM
1 activity record(s) imported
InChIKey
VZVMLOIGELVJKQ-LLVKDONJSA-N
SMILES
C[C@@H]1Cc2cc(C(=O)Nc3ccccc3)c(=O)n(C)c2C1
Aliases
BDBM50615132 (preferred) (6R)-1,6-dimethyl-2-oxo-N-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (source_name) BDBM50615132 (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:BDBM50615132 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615132 Open - 10.7270/Q2NV9PJ0 PMID: 37197478
PubChem CID168129525 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cc(C(=O)Nc3ccccc3)c(=O)n(C)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063218/BDB063218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063218/BDB063218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063218/BDB063218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063218/BDB063218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063218/BDB063218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50615132 EC50 0.297 nM Very high DOI: 10.7270/Q2NV9PJ0
PMID: 37197478 		1