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US12310975, Example 176

E3L037963
Internal ID: BDB037963
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037963/BDB037963.sdf
Basic Properties
Compound ID
E3L037963
Internal ID
BDB037963
Molecular formula
C40H39ClN8O7
Molecular weight
779.254000
Exact mass
778.263023
XLogP
3.2944
TPSA
176.1400
HBA / HBD
12 / 2
Rotatable bonds
10
Heavy atoms / rings
56 / 7
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
QPMCKWNQYJGASN-UHFFFAOYSA-N
SMILES
CC(=O)COc1cc2cc(Nc3nc(N4CCC(CN(C)CC#Cc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743650 (preferred) US12310975, Example 176 (source_name) BDBM743650 (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:BDBM743650 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743650 Open - 10.7270/Q28G8R8N
PubChem CID176370995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)COc1cc2cc(Nc3nc(N4CCC(CN(C)CC#Cc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037963/BDB037963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037963/BDB037963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037963/BDB037963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037963/BDB037963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037963/BDB037963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743650 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1