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US11161839, Example 10q

E3L022299
Internal ID: BDB022299
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022299/BDB022299.sdf
Basic Properties
Compound ID
E3L022299
Internal ID
BDB022299
Molecular formula
C25H24N8O3
Molecular weight
484.520000
Exact mass
484.197137
XLogP
3.4646
TPSA
128.3300
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 363.00000000 nM
1 activity record(s) imported
InChIKey
JQTOPIMNUOIMFC-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)c2ncccn2)cc(=O)n3C)n2nccc2n1
Aliases
BDBM522296 (preferred) US11161839, Example 10q (source_name) BDBM522296 (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:BDBM522296 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522296 Open - 10.7270/Q2320024
PubChem CID135386395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)c2ncccn2)cc(=O)n3C)n2nccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022299/BDB022299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022299/BDB022299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022299/BDB022299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022299/BDB022299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022299/BDB022299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM522296 IC50 363 nM Moderate DOI: 10.7270/Q2320024 1