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27d

E3L066658
Internal ID: LIG001228
MGD Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/LIG001228/LIG001228.sdf
Basic Properties
Compound ID
E3L066658
Internal ID
LIG001228
Molecular formula
C23H31ClN6O3
Molecular weight
474.993000
Exact mass
474.214617
XLogP
2.8967
TPSA
108.4400
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
QDLVANQUFIRAGS-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCC(CO)C4)ncc3Cl)ccc21
Aliases
27d (preferred) BDBM50511644 (source_id) MolGlueDB:551 (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:BDBM50511644 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB551 Open -
BindingDB BDBM50511644 Open - 10.7270/Q2M049Z0; 10.1021/acs.jmedchem.9b02076 PMID: 32275432
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50511644 BDBM50511644 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(N4CCCC(CO)C4)ncc3Cl)ccc21 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001228/LIG001228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001228/LIG001228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001228/LIG001228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001228/LIG001228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001228/LIG001228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511644 IC50 120 nM Moderate DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511644 IC50 130 nM Moderate DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1