< Back to small molecule database

US12310975, Example 175

E3L037962
Internal ID: BDB037962
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037962/BDB037962.sdf
Basic Properties
Compound ID
E3L037962
Internal ID
BDB037962
Molecular formula
C40H44ClN9O6
Molecular weight
782.302000
Exact mass
781.310308
XLogP
3.4929
TPSA
162.3100
HBA / HBD
12 / 2
Rotatable bonds
10
Heavy atoms / rings
56 / 8
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
LXCFJIUCQZXOCN-UHFFFAOYSA-N
SMILES
CC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743649 (preferred) US12310975, Example 175 (source_name) BDBM743649 (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:BDBM743649 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743649 Open - 10.7270/Q28G8R8N
PubChem CID176371037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037962/BDB037962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037962/BDB037962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037962/BDB037962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037962/BDB037962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037962/BDB037962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743649 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1