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US12310975, Example 294

E3L038068
Internal ID: BDB038068
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038068/BDB038068.sdf
Basic Properties
Compound ID
E3L038068
Internal ID
BDB038068
Molecular formula
C36H35ClN8O9
Molecular weight
759.176000
Exact mass
758.221552
XLogP
2.0186
TPSA
203.3900
HBA / HBD
13 / 3
Rotatable bonds
11
Heavy atoms / rings
54 / 7
Activity summary
IC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
SAFHLSSMYAWKOW-YMQLSTQVSA-N
SMILES
CCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCO[C@H](COc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc21
Aliases
BDBM743755 (preferred) US12310975, Example 294 (source_name) BDBM743755 (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:BDBM743755 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743755 Open - 10.7270/Q28G8R8N
PubChem CID156292582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCO[C@H](COc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038068/BDB038068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038068/BDB038068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038068/BDB038068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038068/BDB038068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038068/BDB038068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743755 IC50 75 nM High DOI: 10.7270/Q28G8R8N 1