< Back to small molecule database

US11161839, Example 11d

E3L022310
Internal ID: BDB022310
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022310/BDB022310.sdf
Basic Properties
Compound ID
E3L022310
Internal ID
BDB022310
Molecular formula
C23H19ClN6O
Molecular weight
430.899000
Exact mass
430.130887
XLogP
4.7703
TPSA
95.6300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 457.00000000 nM
1 activity record(s) imported
InChIKey
PELMLHFTWVSBET-UHFFFAOYSA-N
SMILES
CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ccccn1
Aliases
BDBM522307 (preferred) US11161839, Example 11d (source_name) BDBM522307 (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:BDBM522307 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522307 Open - 10.7270/Q2320024
PubChem CID135385330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022310/BDB022310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022310/BDB022310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022310/BDB022310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022310/BDB022310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022310/BDB022310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM522307 IC50 457 nM Moderate DOI: 10.7270/Q2320024 1