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US11161839, Example 11b

E3L022308
Internal ID: BDB022308
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022308/BDB022308.sdf
Basic Properties
Compound ID
E3L022308
Internal ID
BDB022308
Molecular formula
C24H21ClN6O
Molecular weight
444.926000
Exact mass
444.146537
XLogP
4.9444
TPSA
95.6300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 302.00000000 nM
1 activity record(s) imported
InChIKey
ZKGYAUDQUTWRQH-UHFFFAOYSA-N
SMILES
Cn1c(=O)cc(NC(C)(C)c2ccccn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM522305 (preferred) US11161839, Example 11b (source_name) BDBM522305 (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:BDBM522305 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522305 Open - 10.7270/Q2320024
PubChem CID135385326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)cc(NC(C)(C)c2ccccn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022308/BDB022308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022308/BDB022308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022308/BDB022308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022308/BDB022308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022308/BDB022308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM522305 IC50 302 nM Moderate DOI: 10.7270/Q2320024 1