< Back to small molecule database

US12310975, Example 378

E3L038149
Internal ID: BDB038149
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038149/BDB038149.sdf
Basic Properties
Compound ID
E3L038149
Internal ID
BDB038149
Molecular formula
C37H40ClN9O5
Molecular weight
726.238000
Exact mass
725.284093
XLogP
3.2224
TPSA
151.3900
HBA / HBD
11 / 2
Rotatable bonds
7
Heavy atoms / rings
52 / 8
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
RRISMSRAYBYKOW-UHFFFAOYSA-N
SMILES
CN1C(=O)CCc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc21
Aliases
BDBM743836 (preferred) US12310975, Example 378 (source_name) BDBM743836 (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:BDBM743836 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743836 Open - 10.7270/Q28G8R8N
PubChem CID156292669 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CCc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038149/BDB038149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038149/BDB038149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038149/BDB038149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038149/BDB038149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038149/BDB038149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743836 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1