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US12310975, Example 182

E3L037969
Internal ID: BDB037969
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037969/BDB037969.sdf
Basic Properties
Compound ID
E3L037969
Internal ID
BDB037969
Molecular formula
C40H41ClN8O8
Molecular weight
797.269000
Exact mass
796.273588
XLogP
3.6067
TPSA
185.3700
HBA / HBD
13 / 2
Rotatable bonds
11
Heavy atoms / rings
57 / 8
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
PUIRYNBZCOZOFW-UHFFFAOYSA-N
SMILES
CC(=O)COc1cc2cc(Nc3nc(N4CCC(N5CCCC5COc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743656 (preferred) US12310975, Example 182 (source_name) BDBM743656 (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:BDBM743656 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743656 Open - 10.7270/Q28G8R8N
PubChem CID156292290 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)COc1cc2cc(Nc3nc(N4CCC(N5CCCC5COc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037969/BDB037969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037969/BDB037969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037969/BDB037969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037969/BDB037969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037969/BDB037969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743656 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1