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US12310975, Example 379

E3L038150
Internal ID: BDB038150
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038150/BDB038150.sdf
Basic Properties
Compound ID
E3L038150
Internal ID
BDB038150
Molecular formula
C38H39ClN8O9
Molecular weight
787.230000
Exact mass
786.252853
XLogP
2.9697
TPSA
203.3900
HBA / HBD
13 / 3
Rotatable bonds
12
Heavy atoms / rings
56 / 7
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
XLFKZESBCIINNR-OEXUWWALSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCO[C@H](CCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc2n(C(C)C)c1=O
Aliases
BDBM743837 (preferred) US12310975, Example 379 (source_name) BDBM743837 (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:BDBM743837 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743837 Open - 10.7270/Q28G8R8N
PubChem CID156292665 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCO[C@H](CCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc2n(C(C)C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038150/BDB038150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038150/BDB038150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038150/BDB038150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038150/BDB038150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038150/BDB038150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743837 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1