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US12310975, Example 428

E3L038196
Internal ID: BDB038196
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038196/BDB038196.sdf
Basic Properties
Compound ID
E3L038196
Internal ID
BDB038196
Molecular formula
C44H53ClN10O6
Molecular weight
853.425000
Exact mass
852.383807
XLogP
5.2824
TPSA
174.3400
HBA / HBD
11 / 3
Rotatable bonds
12
Heavy atoms / rings
61 / 8
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
IZPMALBNBSXCHX-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCC(c6cc(C(=O)N7CCC7)cc(N7CCC(=O)NC7=O)c6)CC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
Aliases
BDBM743883 (preferred) US12310975, Example 428 (source_name) BDBM743883 (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:BDBM743883 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743883 Open - 10.7270/Q28G8R8N
PubChem CID156292414 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCC(c6cc(C(=O)N7CCC7)cc(N7CCC(=O)NC7=O)c6)CC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038196/BDB038196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038196/BDB038196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038196/BDB038196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038196/BDB038196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038196/BDB038196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743883 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1