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US12310975, Example 445

E3L038212
Internal ID: BDB038212
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038212/BDB038212.sdf
Basic Properties
Compound ID
E3L038212
Internal ID
BDB038212
Molecular formula
C45H50ClN9O8
Molecular weight
880.403000
Exact mass
879.347087
XLogP
4.7300
TPSA
197.4000
HBA / HBD
13 / 3
Rotatable bonds
11
Heavy atoms / rings
63 / 9
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
ZTVOTBACWGATRD-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CC5(CCC(OC6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)ncc3Cl)ccc2n(C(C)C)c1=O
Aliases
BDBM743899 (preferred) US12310975, Example 445 (source_name) BDBM743899 (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:BDBM743899 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743899 Open - 10.7270/Q28G8R8N
PubChem CID176370973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CC5(CCC(OC6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)ncc3Cl)ccc2n(C(C)C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038212/BDB038212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038212/BDB038212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038212/BDB038212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038212/BDB038212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038212/BDB038212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743899 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1