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US11161839, Example 7c

E3L022257
Internal ID: BDB022257
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022257/BDB022257.sdf
Basic Properties
Compound ID
E3L022257
Internal ID
BDB022257
Molecular formula
C22H23ClN6O2
Molecular weight
438.919000
Exact mass
438.157102
XLogP
3.7722
TPSA
111.8400
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 468.00000000 nM
1 activity record(s) imported
InChIKey
QRXKTUIBAHCLDV-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)(C)C)cc(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM522254 (preferred) US11161839, Example 7c (source_name) BDBM522254 (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:BDBM522254 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522254 Open - 10.7270/Q2320024
PubChem CID135385589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)(C)C)cc(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022257/BDB022257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022257/BDB022257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022257/BDB022257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022257/BDB022257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022257/BDB022257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM522254 IC50 468 nM Moderate DOI: 10.7270/Q2320024 1