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US12310975, Example 194

E3L037972
Internal ID: BDB037972
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037972/BDB037972.sdf
Basic Properties
Compound ID
E3L037972
Internal ID
BDB037972
Molecular formula
C36H35ClN8O8
Molecular weight
743.177000
Exact mass
742.226638
XLogP
2.2939
TPSA
185.3700
HBA / HBD
13 / 2
Rotatable bonds
10
Heavy atoms / rings
53 / 7
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
QSFPMVBCUXKPCV-UHFFFAOYSA-N
SMILES
CC(=O)COc1cc2cc(Nc3nc(N4CCN(C)C(COc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743659 (preferred) US12310975, Example 194 (source_name) BDBM743659 (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:BDBM743659 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743659 Open - 10.7270/Q28G8R8N
PubChem CID156278547 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)COc1cc2cc(Nc3nc(N4CCN(C)C(COc5ccc6c(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/BDB037972/BDB037972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037972/BDB037972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037972/BDB037972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037972/BDB037972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037972/BDB037972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743659 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1