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US11161839, Example 14c

E3L022329
Internal ID: BDB022329
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022329/BDB022329.sdf
Basic Properties
Compound ID
E3L022329
Internal ID
BDB022329
Molecular formula
C24H26ClN7O
Molecular weight
463.973000
Exact mass
463.188736
XLogP
4.7384
TPSA
89.6600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 288.00000000 nM
1 activity record(s) imported
InChIKey
CJNLWOLVMOSHSK-OAHLLOKOSA-N
SMILES
Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc4c(c3)c(N[C@H](C)C3CC3)cc(=O)n4C)n2)n1
Aliases
BDBM522326 (preferred) US11161839, Example 14c (source_name) BDBM522326 (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:BDBM522326 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522326 Open - 10.7270/Q2320024
PubChem CID142478287 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc4c(c3)c(N[C@H](C)C3CC3)cc(=O)n4C)n2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022329/BDB022329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022329/BDB022329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022329/BDB022329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022329/BDB022329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022329/BDB022329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522326 IC50 288 nM Moderate DOI: 10.7270/Q2320024 1