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US12310975, Example 345

E3L038117
Internal ID: BDB038117
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038117/BDB038117.sdf
Basic Properties
Compound ID
E3L038117
Internal ID
BDB038117
Molecular formula
C42H51ClN10O7
Molecular weight
843.386000
Exact mass
842.363072
XLogP
3.2127
TPSA
192.3600
HBA / HBD
13 / 4
Rotatable bonds
14
Heavy atoms / rings
60 / 7
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
OETFUKKPDCIWNW-UHFFFAOYSA-N
SMILES
CCCOc1cc(N2CCC(CN3CCN(c4ncc(Cl)c(Nc5ccc6c(c5)cc(OCC(=O)NC)c(=O)n6C)n4)CC3)CC2)ccc1C(=O)NC1CCC(=O)NC1=O
Aliases
BDBM743804 (preferred) US12310975, Example 345 (source_name) BDBM743804 (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:BDBM743804 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743804 Open - 10.7270/Q28G8R8N
PubChem CID176370964 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc(N2CCC(CN3CCN(c4ncc(Cl)c(Nc5ccc6c(c5)cc(OCC(=O)NC)c(=O)n6C)n4)CC3)CC2)ccc1C(=O)NC1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038117/BDB038117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038117/BDB038117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038117/BDB038117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038117/BDB038117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038117/BDB038117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743804 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1