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US12310975, Example 344

E3L038116
Internal ID: BDB038116
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038116/BDB038116.sdf
Basic Properties
Compound ID
E3L038116
Internal ID
BDB038116
Molecular formula
C41H49ClN10O7
Molecular weight
829.359000
Exact mass
828.347422
XLogP
2.8226
TPSA
192.3600
HBA / HBD
13 / 4
Rotatable bonds
13
Heavy atoms / rings
59 / 7
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
WKGHTIOPZQCDOI-UHFFFAOYSA-N
SMILES
CCOc1cc(N2CCC(CN3CCN(c4ncc(Cl)c(Nc5ccc6c(c5)cc(OCC(=O)NC)c(=O)n6C)n4)CC3)CC2)ccc1C(=O)NC1CCC(=O)NC1=O
Aliases
BDBM743803 (preferred) US12310975, Example 344 (source_name) BDBM743803 (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:BDBM743803 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743803 Open - 10.7270/Q28G8R8N
PubChem CID176371021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(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/BDB038116/BDB038116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038116/BDB038116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038116/BDB038116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038116/BDB038116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038116/BDB038116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743803 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1