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US12310975, Example 258

E3L038035
Internal ID: BDB038035
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038035/BDB038035.sdf
Basic Properties
Compound ID
E3L038035
Internal ID
BDB038035
Molecular formula
C42H45ClN10O7
Molecular weight
837.338000
Exact mass
836.316121
XLogP
2.7748
TPSA
182.6200
HBA / HBD
13 / 2
Rotatable bonds
9
Heavy atoms / rings
60 / 9
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
SEZJFWNOMSOENW-ZHZZGXISSA-N
SMILES
CN1CC[C@@H](Oc2cc3cc(Nc4nc(N5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ncc4Cl)ccc3n(C)c2=O)C1=O
Aliases
BDBM743722 (preferred) US12310975, Example 258 (source_name) BDBM743722 (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:BDBM743722 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743722 Open - 10.7270/Q28G8R8N
PubChem CID156291879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC[C@@H](Oc2cc3cc(Nc4nc(N5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ncc4Cl)ccc3n(C)c2=O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038035/BDB038035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038035/BDB038035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038035/BDB038035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038035/BDB038035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038035/BDB038035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743722 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1