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US12310975, Example 149

E3L037936
Internal ID: BDB037936
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037936/BDB037936.sdf
Basic Properties
Compound ID
E3L037936
Internal ID
BDB037936
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 > 100.00000000 nM
1 activity record(s) imported
InChIKey
FGMHZDHNXNHXAT-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc21
Aliases
BDBM743623 (preferred) US12310975, Example 149 (source_name) BDBM743623 (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:BDBM743623 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743623 Open - 10.7270/Q28G8R8N
PubChem CID156278522 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(c6ccc7c(c6)C(=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/BDB037936/BDB037936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037936/BDB037936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037936/BDB037936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037936/BDB037936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037936/BDB037936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743623 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1