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US12310975, Example 364

E3L038135
Internal ID: BDB038135
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038135/BDB038135.sdf
Basic Properties
Compound ID
E3L038135
Internal ID
BDB038135
Molecular formula
C42H46ClN9O7
Molecular weight
824.339000
Exact mass
823.320872
XLogP
3.8304
TPSA
188.1700
HBA / HBD
12 / 3
Rotatable bonds
11
Heavy atoms / rings
59 / 8
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
SBXPVOAXZOXXLT-UHFFFAOYSA-N
SMILES
CCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCC(CN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc21
Aliases
BDBM743822 (preferred) US12310975, Example 364 (source_name) BDBM743822 (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:BDBM743822 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743822 Open - 10.7270/Q28G8R8N
PubChem CID156292887 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(N4CCC(CN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038135/BDB038135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038135/BDB038135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038135/BDB038135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038135/BDB038135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038135/BDB038135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743822 IC50 30 nM High DOI: 10.7270/Q28G8R8N 1