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BDBM50615137

E3L063223
Internal ID: BDB063223
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063223/BDB063223.sdf
Basic Properties
Compound ID
E3L063223
Internal ID
BDB063223
Molecular formula
C14H14FN3O2S
Molecular weight
307.350000
Exact mass
307.079076
XLogP
2.2829
TPSA
63.9900
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 0.34000000 nM
1 activity record(s) imported
InChIKey
GOMJNZWOVBQSFV-UHFFFAOYSA-N
SMILES
CC1CCc2c1cc(C(=O)Nc1ncc(F)s1)c(=O)n2C
Aliases
BDBM50615137 (preferred) N-(5-fluoro-1,3-thiazol-2-yl)-1,5-dimethyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (source_name) BDBM50615137 (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:BDBM50615137 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615137 Open - 10.7270/Q2NV9PJ0 PMID: 37197478
PubChem CID168129546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCc2c1cc(C(=O)Nc1ncc(F)s1)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063223/BDB063223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063223/BDB063223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063223/BDB063223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063223/BDB063223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063223/BDB063223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50615137 EC50 0.34 nM Very high DOI: 10.7270/Q2NV9PJ0
PMID: 37197478 		1