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3

E3L066884
Internal ID: LIG001454
MGD Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/LIG001454/LIG001454.sdf
Basic Properties
Compound ID
E3L066884
Internal ID
LIG001454
Molecular formula
C22H27ClF2N6O3
Molecular weight
496.946000
Exact mass
496.180123
XLogP
2.8943
TPSA
108.4400
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 238.00000000 nM
2 activity record(s) imported
InChIKey
TUBBGJWQRZERCH-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(F)(F)C(O)C4)ncc3Cl)ccc21
Aliases
3 (preferred) BDBM50606286 (source_id) MolGlueDB:547 (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:BDBM50606286 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB547 Open -
BindingDB BDBM50606286 Open - 10.7270/Q23B6472 PMID: 35653645
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50606286 BDBM50606286 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(F)(F)C(O)C4)ncc3Cl)ccc21 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001454/LIG001454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001454/LIG001454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001454/LIG001454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001454/LIG001454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001454/LIG001454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606286 IC50 238 nM Moderate DOI: 10.7270/Q23B6472
PMID: 35653645 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606286 EC50 276 nM Moderate DOI: 10.7270/Q23B6472
PMID: 35653645 		1