< Back to small molecule database

US12310975, Example 441

E3L038208
Internal ID: BDB038208
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038208/BDB038208.sdf
Basic Properties
Compound ID
E3L038208
Internal ID
BDB038208
Molecular formula
C45H55ClN10O7
Molecular weight
883.451000
Exact mass
882.394372
XLogP
4.2566
TPSA
192.3600
HBA / HBD
13 / 4
Rotatable bonds
13
Heavy atoms / rings
63 / 8
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
ZKMDSKFXVKEVNX-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CC6(CCN(c7cccc(C(=O)NC8CCC(=O)NC8=O)c7OC)CC6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
Aliases
BDBM743895 (preferred) US12310975, Example 441 (source_name) BDBM743895 (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:BDBM743895 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743895 Open - 10.7270/Q28G8R8N
PubChem CID156292917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CC6(CCN(c7cccc(C(=O)NC8CCC(=O)NC8=O)c7OC)CC6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038208/BDB038208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038208/BDB038208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038208/BDB038208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038208/BDB038208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038208/BDB038208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743895 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1