< Back to small molecule database

US12310975, Example 357

E3L038128
Internal ID: BDB038128
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038128/BDB038128.sdf
Basic Properties
Compound ID
E3L038128
Internal ID
BDB038128
Molecular formula
C41H45ClN10O8
Molecular weight
841.326000
Exact mass
840.311036
XLogP
2.0081
TPSA
200.6400
HBA / HBD
14 / 3
Rotatable bonds
12
Heavy atoms / rings
60 / 8
Activity summary
IC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
COZVJQCFBZUVHE-RCVNQITKSA-N
SMILES
CCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCN([C@@H]5C[C@@H](COc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)N(C)C5)CC4)ncc3Cl)ccc21
Aliases
BDBM743815 (preferred) US12310975, Example 357 (source_name) BDBM743815 (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:BDBM743815 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743815 Open - 10.7270/Q28G8R8N
PubChem CID156278360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCN([C@@H]5C[C@@H](COc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)N(C)C5)CC4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038128/BDB038128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038128/BDB038128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038128/BDB038128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038128/BDB038128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038128/BDB038128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743815 IC50 75 nM High DOI: 10.7270/Q28G8R8N 1