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BDBM50615134

E3L063220
Internal ID: BDB063220
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063220/BDB063220.sdf
Basic Properties
Compound ID
E3L063220
Internal ID
BDB063220
Molecular formula
C19H19N3O2
Molecular weight
321.380000
Exact mass
321.147727
XLogP
3.1686
TPSA
66.8900
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
EC50 unknown 0.18900000 nM
1 activity record(s) imported
InChIKey
VAAVMDUDYQQYBR-LLVKDONJSA-N
SMILES
C[C@@H]1CCc2c1cc(C(=O)Nc1cc3ccccc3[nH]1)c(=O)n2C
Aliases
BDBM50615134 (preferred) (5R)-N-(1H-indol-2-yl)-1,5-dimethyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (source_name) BDBM50615134 (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:BDBM50615134 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615134 Open - 10.7270/Q2NV9PJ0 PMID: 37197478
PubChem CID167510813 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCc2c1cc(C(=O)Nc1cc3ccccc3[nH]1)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063220/BDB063220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063220/BDB063220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063220/BDB063220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063220/BDB063220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063220/BDB063220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50615134 EC50 0.189 nM Very high DOI: 10.7270/Q2NV9PJ0
PMID: 37197478 		1