< Back to small molecule database

US12310975, Example 442

E3L038209
Internal ID: BDB038209
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038209/BDB038209.sdf
Basic Properties
Compound ID
E3L038209
Internal ID
BDB038209
Molecular formula
C45H53ClN10O6
Molecular weight
865.436000
Exact mass
864.383807
XLogP
4.4740
TPSA
174.3400
HBA / HBD
12 / 3
Rotatable bonds
11
Heavy atoms / rings
62 / 9
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
LPYGEJMQYQYFLG-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCC6(CC5)CN(c5cccc7c5CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
Aliases
BDBM743896 (preferred) US12310975, Example 442 (source_name) BDBM743896 (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:BDBM743896 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743896 Open - 10.7270/Q28G8R8N
PubChem CID156292931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCC6(CC5)CN(c5cccc7c5CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)ncc3Cl)ccc2n(C(C)C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038209/BDB038209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038209/BDB038209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038209/BDB038209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038209/BDB038209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038209/BDB038209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743896 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1