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US12310975, Example 394

E3L038165
Internal ID: BDB038165
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038165/BDB038165.sdf
Basic Properties
Compound ID
E3L038165
Internal ID
BDB038165
Molecular formula
C39H41ClN8O9
Molecular weight
801.257000
Exact mass
800.268503
XLogP
3.3582
TPSA
203.3900
HBA / HBD
13 / 3
Rotatable bonds
12
Heavy atoms / rings
57 / 7
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
RUXQKAMJQJUFLM-RBIQXKKJSA-N
SMILES
CC[C@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OCC(=O)NC)c(=O)n4C(C)C)n2)C[C@@H](COc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)O1
Aliases
BDBM743852 (preferred) US12310975, Example 394 (source_name) BDBM743852 (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:BDBM743852 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743852 Open - 10.7270/Q28G8R8N
PubChem CID156292699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OCC(=O)NC)c(=O)n4C(C)C)n2)C[C@@H](COc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038165/BDB038165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038165/BDB038165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038165/BDB038165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038165/BDB038165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038165/BDB038165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743852 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1