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BDBM648355

E3L032056
Internal ID: BDB032056
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032056/BDB032056.sdf
Basic Properties
Compound ID
E3L032056
Internal ID
BDB032056
Molecular formula
C15H12FN3O2
Molecular weight
285.278000
Exact mass
285.091355
XLogP
2.1074
TPSA
66.8900
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 231000.00000000 nM
2 activity record(s) imported
InChIKey
NSAODCJTBHVITE-UHFFFAOYSA-N
SMILES
O=C(Cn1ccc2c(=O)[nH]ccc21)Nc1ccccc1F
Aliases
BDBM648355 (preferred) N-(2-fluorophenyl)-2-(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)acetamide (source_name) BDBM648355 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM648355 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648355 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171349675 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1ccc2c(=O)[nH]ccc21)Nc1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032056/BDB032056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032056/BDB032056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032056/BDB032056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032056/BDB032056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032056/BDB032056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648355 IC50 231000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648355 Kd 255000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1