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US11161839, Example 13

E3L022326
Internal ID: BDB022326
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022326/BDB022326.sdf
Basic Properties
Compound ID
E3L022326
Internal ID
BDB022326
Molecular formula
C22H19Cl3N6O
Molecular weight
489.794000
Exact mass
488.068592
XLogP
5.7745
TPSA
84.7300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 219.00000000 nM
1 activity record(s) imported
InChIKey
GGWBHLSAFBKMOS-UHFFFAOYSA-N
SMILES
Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3cc(Cl)nc(Cl)c3Cl)ccc21
Aliases
BDBM522323 (preferred) US11161839, Example 13 (source_name) BDBM522323 (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:BDBM522323 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522323 Open - 10.7270/Q2320024
PubChem CID142478430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3cc(Cl)nc(Cl)c3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022326/BDB022326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022326/BDB022326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022326/BDB022326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022326/BDB022326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022326/BDB022326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM522323 IC50 219 nM Moderate DOI: 10.7270/Q2320024 1