< Back to small molecule database

US11161839, Example 16a

E3L022342
Internal ID: BDB022342
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022342/BDB022342.sdf
Basic Properties
Compound ID
E3L022342
Internal ID
BDB022342
Molecular formula
C29H34ClN9O2
Molecular weight
576.105000
Exact mass
575.252399
XLogP
4.1673
TPSA
121.1700
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 263.00000000 nM
1 activity record(s) imported
InChIKey
RFRSEIFSGJEBFV-UHFFFAOYSA-N
SMILES
CN(C)C(=O)C1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)c(NC(C)(C)c3ncccn3)cc(=O)n4C)n2)CC1
Aliases
BDBM522339 (preferred) US11161839, Example 16a (source_name) BDBM522339 (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:BDBM522339 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522339 Open - 10.7270/Q2320024
PubChem CID142478490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)C1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)c(NC(C)(C)c3ncccn3)cc(=O)n4C)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022342/BDB022342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022342/BDB022342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022342/BDB022342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022342/BDB022342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022342/BDB022342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM522339 IC50 263 nM Moderate DOI: 10.7270/Q2320024 1