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US11161839, Example 9m

E3L022278
Internal ID: BDB022278
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022278/BDB022278.sdf
Basic Properties
Compound ID
E3L022278
Internal ID
BDB022278
Molecular formula
C22H22ClN5O4
Molecular weight
455.902000
Exact mass
455.136032
XLogP
3.7373
TPSA
129.2700
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
LWWRZVWAIWREFB-UHFFFAOYSA-N
SMILES
COCC(C)(C)Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
Aliases
BDBM522275 (preferred) US11161839, Example 9m (source_name) BDBM522275 (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:BDBM522275 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522275 Open - 10.7270/Q2320024
PubChem CID135385846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(C)(C)Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022278/BDB022278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022278/BDB022278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022278/BDB022278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022278/BDB022278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022278/BDB022278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522275 IC50 98 nM High DOI: 10.7270/Q2320024 1