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US11161839, Example 21

E3L022368
Internal ID: BDB022368
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022368/BDB022368.sdf
Basic Properties
Compound ID
E3L022368
Internal ID
BDB022368
Molecular formula
C24H24ClN7O2
Molecular weight
477.956000
Exact mass
477.168001
XLogP
4.2763
TPSA
105.0400
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 468.00000000 nM
1 activity record(s) imported
InChIKey
AOXZYVGDHSPCFK-UHFFFAOYSA-N
SMILES
CC(=O)N(C)c1cc(Nc2ccc3c(c2)c(NC(C)c2ncccn2)cc(=O)n3C)c(Cl)cn1
Aliases
BDBM522366 (preferred) US11161839, Example 21 (source_name) BDBM522366 (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:BDBM522366 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522366 Open - 10.7270/Q2320024
PubChem CID135386094 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(C)c1cc(Nc2ccc3c(c2)c(NC(C)c2ncccn2)cc(=O)n3C)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022368/BDB022368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022368/BDB022368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022368/BDB022368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022368/BDB022368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022368/BDB022368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522366 IC50 468 nM Moderate DOI: 10.7270/Q2320024 1