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4

E3L065493
Internal ID: LIG000063
MGD Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/LIG000063/LIG000063.sdf
Basic Properties
Compound ID
E3L065493
Internal ID
LIG000063
Molecular formula
C23H29ClF2N6O3
Molecular weight
510.973000
Exact mass
510.195773
XLogP
3.1419
TPSA
108.4400
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 71.00000000 nM
4 activity record(s) imported
InChIKey
AXXSGZFGJNDDCH-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(F)(F)C(CO)C4)ncc3Cl)ccc21
Aliases
4 (preferred) CCT369900 (synonym) CCT369900 (source_name) BDBM50511629 (source_id) MolGlueDB:548 (source_id) MolGlueDB:548 (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:BDBM50511629 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB548 Open -
BindingDB BDBM50511629 Open - 10.7270/Q2M049Z0; 10.1021/acs.jmedchem.9b02076; 10.7270/Q23B6472 PMID: 32275432; 35653645
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50511629 BDBM50511629 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(CO)C4)ncc3Cl)ccc21 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000063/LIG000063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000063/LIG000063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000063/LIG000063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000063/LIG000063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000063/LIG000063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511629 IC50 86 nM High DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511629 IC50 71 nM High DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511629 IC50 86 nM High DOI: 10.7270/Q23B6472
PMID: 35653645 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511629 EC50 80 nM High DOI: 10.7270/Q23B6472
PMID: 35653645 		1