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US12310975, Example 492

E3L038258
Internal ID: BDB038258
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038258/BDB038258.sdf
Basic Properties
Compound ID
E3L038258
Internal ID
BDB038258
Molecular formula
C40H47ClN10O6
Molecular weight
799.333000
Exact mass
798.336857
XLogP
3.1278
TPSA
178.2400
HBA / HBD
12 / 3
Rotatable bonds
10
Heavy atoms / rings
57 / 8
Activity summary
IC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
HWWQXQNAHOOGIJ-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc21
Aliases
BDBM743945 (preferred) US12310975, Example 492 (source_name) BDBM743945 (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:BDBM743945 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743945 Open - 10.7270/Q28G8R8N
PubChem CID176371087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038258/BDB038258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038258/BDB038258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038258/BDB038258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038258/BDB038258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038258/BDB038258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743945 IC50 75 nM High DOI: 10.7270/Q28G8R8N 1