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US11161839, Example 8h

E3L022266
Internal ID: BDB022266
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022266/BDB022266.sdf
Basic Properties
Compound ID
E3L022266
Internal ID
BDB022266
Molecular formula
C29H26ClN9O2
Molecular weight
568.041000
Exact mass
567.189799
XLogP
4.3251
TPSA
152.6200
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
QSFPNEBZMAIVIK-UHFFFAOYSA-N
SMILES
Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3cc(C(=O)N4CC(CC#N)C4)nc(Cl)c3C#N)ccc21
Aliases
BDBM522263 (preferred) US11161839, Example 8h (source_name) BDBM522263 (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:BDBM522263 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522263 Open - 10.7270/Q2320024
PubChem CID142478365 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3cc(C(=O)N4CC(CC#N)C4)nc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022266/BDB022266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022266/BDB022266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022266/BDB022266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022266/BDB022266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022266/BDB022266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM522263 IC50 21 nM High DOI: 10.7270/Q2320024 1