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US11161839, Example 26a

E3L022379
Internal ID: BDB022379
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022379/BDB022379.sdf
Basic Properties
Compound ID
E3L022379
Internal ID
BDB022379
Molecular formula
C22H25ClN6O
Molecular weight
424.936000
Exact mass
424.177837
XLogP
4.1460
TPSA
75.0800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 562.00000000 nM
1 activity record(s) imported
InChIKey
USPLDYXAJSKYFL-CYBMUJFWSA-N
SMILES
C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC4)ncc3Cl)cc12)C1CC1
Aliases
BDBM522378 (preferred) US11161839, Example 26a (source_name) BDBM522378 (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:BDBM522378 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522378 Open - 10.7270/Q2320024
PubChem CID142478454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC4)ncc3Cl)cc12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022379/BDB022379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022379/BDB022379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022379/BDB022379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022379/BDB022379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022379/BDB022379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522378 IC50 562 nM Moderate DOI: 10.7270/Q2320024 1