< Back to small molecule database

US11161839, Example 19a

E3L022359
Internal ID: BDB022359
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022359/BDB022359.sdf
Basic Properties
Compound ID
E3L022359
Internal ID
BDB022359
Molecular formula
C26H25ClN8O2
Molecular weight
516.993000
Exact mass
516.178900
XLogP
4.0412
TPSA
128.8300
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
WHULMTCGKSFZJN-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1cc(Nc2ccc3c(c2)c(NC(C)(C)c2ncccn2)cc(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM522356 (preferred) US11161839, Example 19a (source_name) BDBM522356 (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:BDBM522356 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522356 Open - 10.7270/Q2320024
PubChem CID135385685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1cc(Nc2ccc3c(c2)c(NC(C)(C)c2ncccn2)cc(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022359/BDB022359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022359/BDB022359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022359/BDB022359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022359/BDB022359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022359/BDB022359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522356 IC50 28 nM High DOI: 10.7270/Q2320024 1