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BDBM648357

E3L032058
Internal ID: BDB032058
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032058/BDB032058.sdf
Basic Properties
Compound ID
E3L032058
Internal ID
BDB032058
Molecular formula
C16H15N3O2
Molecular weight
281.315000
Exact mass
281.116427
XLogP
1.9787
TPSA
56.0300
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
GJWHQKJHWPWJSA-UHFFFAOYSA-N
SMILES
Cn1ccc2c(ccn2CC(=O)Nc2ccccc2)c1=O
Aliases
BDBM648357 (preferred) 2-(5-methyl-4-oxopyrrolo[3,2-c]pyridin-1-yl)-N-phenylacetamide (source_name) BDBM648357 (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:BDBM648357 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648357 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171034108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2c(ccn2CC(=O)Nc2ccccc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032058/BDB032058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032058/BDB032058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032058/BDB032058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032058/BDB032058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032058/BDB032058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648357 IC50 >1000000 nM Low DOI: 10.7270/Q2M049MH
PMID: 36793435 		1