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US11161839, Example 3e

E3L022216
Internal ID: BDB022216
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022216/BDB022216.sdf
Basic Properties
Compound ID
E3L022216
Internal ID
BDB022216
Molecular formula
C22H23ClN6O3
Molecular weight
454.918000
Exact mass
454.152016
XLogP
2.7652
TPSA
121.0700
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 257.00000000 nM
2 activity record(s) imported
InChIKey
HOIRYVQAFGTJBV-CYBMUJFWSA-N
SMILES
COCCNC(=O)[C@@H](C)Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
Aliases
BDBM522213 (preferred) US11161839, Example 3e (source_name) BDBM522213 (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:BDBM522213 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522213 Open - 10.7270/Q2320024
PubChem CID135385600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)[C@@H](C)Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022216/BDB022216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022216/BDB022216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022216/BDB022216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022216/BDB022216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022216/BDB022216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522213 IC50 257 nM Moderate DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522213 IC50 380 nM Moderate DOI: 10.7270/Q2320024 1