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US11161839, Example 24a

E3L022372
Internal ID: BDB022372
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022372/BDB022372.sdf
Basic Properties
Compound ID
E3L022372
Internal ID
BDB022372
Molecular formula
C22H18ClN7O2
Molecular weight
447.886000
Exact mass
447.121050
XLogP
3.0299
TPSA
135.6300
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 145.00000000 nM
1 activity record(s) imported
InChIKey
VWKPHENVTAVFNH-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(Nc2ccc3c(c2)c(NC2(C#N)CC2)cc(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM522371 (preferred) US11161839, Example 24a (source_name) BDBM522371 (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:BDBM522371 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522371 Open - 10.7270/Q2320024
PubChem CID135387044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(Nc2ccc3c(c2)c(NC2(C#N)CC2)cc(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022372/BDB022372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022372/BDB022372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022372/BDB022372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022372/BDB022372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022372/BDB022372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM522371 IC50 145 nM Moderate DOI: 10.7270/Q2320024 1