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BCL6-IN-8c

E3L049053
Internal ID: BDB049053
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB049053/BDB049053.sdf
Basic Properties
Compound ID
E3L049053
Internal ID
BDB049053
Molecular formula
C20H20ClN3O5
Molecular weight
417.849000
Exact mass
417.109148
XLogP
4.4343
TPSA
102.7300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
RRELDGDKULRRDM-UHFFFAOYSA-N
SMILES
O=C1CCc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1
Aliases
BDBM50230700 (preferred) BCL6-IN-8c (source_name) BDBM50230700 (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:BDBM50230700 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50230700 Open - 10.1021/jm9508853 PMID: 8667363
PubChem CID131801156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049053/BDB049053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049053/BDB049053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049053/BDB049053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049053/BDB049053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049053/BDB049053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50230700 IC50 100 nM High DOI: 10.1021/jm9508853
PMID: 8667363 		1