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US12310975, Example 181

E3L037968
Internal ID: BDB037968
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037968/BDB037968.sdf
Basic Properties
Compound ID
E3L037968
Internal ID
BDB037968
Molecular formula
C37H32ClN7O7
Molecular weight
722.158000
Exact mass
721.205174
XLogP
3.3626
TPSA
172.9000
HBA / HBD
11 / 2
Rotatable bonds
7
Heavy atoms / rings
52 / 7
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
MOUQXYDVKFKKKH-UHFFFAOYSA-N
SMILES
CC(=O)COc1cc2cc(Nc3nc(C#CC4CCCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743655 (preferred) US12310975, Example 181 (source_name) BDBM743655 (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:BDBM743655 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743655 Open - 10.7270/Q28G8R8N
PubChem CID156292657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)COc1cc2cc(Nc3nc(C#CC4CCCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037968/BDB037968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037968/BDB037968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037968/BDB037968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037968/BDB037968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037968/BDB037968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743655 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1