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BI-3802

E3L065941
Internal ID: LIG000511
MGD Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/LIG000511/LIG000511.sdf
Basic Properties
Compound ID
E3L065941
Internal ID
LIG000511
Molecular formula
C24H29ClN6O3
Molecular weight
484.988000
Exact mass
484.198966
XLogP
3.3326
TPSA
101.3800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 < 3.00000000 nM
1 activity record(s) imported
InChIKey
GXTJETQFYHZHNB-GASCZTMLSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
Aliases
BI-3802 (preferred) BI-3802 (synonym) BI-3802 (source_name) BDBM50545525 (source_id) MolGlueDB:1290 (source_id) MolGlueDB:1290 (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:BDBM50545525 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1290 Open -
BindingDB BDBM50545525 Open - 10.7270/Q21V5KJN PMID: 37984298
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50545525 BDBM50545525 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 CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000511/LIG000511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000511/LIG000511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000511/LIG000511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000511/LIG000511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000511/LIG000511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50545525 IC50 <3 nM Very high DOI: 10.7270/Q21V5KJN
PMID: 37984298 		1