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US11161839, Example 1m

E3L022223
Internal ID: BDB022223
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022223/BDB022223.sdf
Basic Properties
Compound ID
E3L022223
Internal ID
BDB022223
Molecular formula
C22H19ClN6O2
Molecular weight
434.887000
Exact mass
434.125802
XLogP
4.6717
TPSA
108.7700
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 708.00000000 nM
2 activity record(s) imported
InChIKey
ZXJYJYGVYWQCBI-UHFFFAOYSA-N
SMILES
Cc1cc(C(C)Nc2cc(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)no1
Aliases
BDBM522220 (preferred) US11161839, Example 1m (source_name) BDBM522220 (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:BDBM522220 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522220 Open - 10.7270/Q2320024
PubChem CID135386574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(C)Nc2cc(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022223/BDB022223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022223/BDB022223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022223/BDB022223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022223/BDB022223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022223/BDB022223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522220 IC50 1318 nM Low DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522220 IC50 708 nM Moderate DOI: 10.7270/Q2320024 1