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24a

E3L066146
Internal ID: LIG000716
MGD Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/LIG000716/LIG000716.sdf
Basic Properties
Compound ID
E3L066146
Internal ID
LIG000716
Molecular formula
C23H31ClN6O2
Molecular weight
458.994000
Exact mass
458.219702
XLogP
3.9243
TPSA
88.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 640.00000000 nM
2 activity record(s) imported
InChIKey
JJRNMFKHVQJGBN-UHFFFAOYSA-N
SMILES
CC1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1
Aliases
24a (preferred) BDBM50511623 (source_id) MolGlueDB:425 (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:BDBM50511623 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB425 Open -
BindingDB BDBM50511623 Open - 10.7270/Q2M049Z0; 10.1021/acs.jmedchem.9b02076 PMID: 32275432
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50511623 BDBM50511623 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 CC1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000716/LIG000716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000716/LIG000716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000716/LIG000716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000716/LIG000716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000716/LIG000716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511623 IC50 640 nM Moderate DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511623 IC50 851 nM Moderate DOI: 10.7270/Q2M049Z0 1