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BDBM50602181

E3L062489
Internal ID: BDB062489
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062489/BDB062489.sdf
Basic Properties
Compound ID
E3L062489
Internal ID
BDB062489
Molecular formula
C15H11BrN2O7S
Molecular weight
443.231000
Exact mass
441.947034
XLogP
1.4767
TPSA
141.0800
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 129000.00000000 nM
2 activity record(s) imported
InChIKey
XSZNKNKELHDTFR-UHFFFAOYSA-N
SMILES
O=C(O)CC(C(=O)O)N1C(=O)SC(C2C(=O)Nc3ccc(Br)cc32)C1=O
Aliases
BDBM50602181 (preferred) 2-[5-(5-Bromo-2-oxo-1,3-dihydroindol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]butanedioic acid (source_name) BDBM50602181 (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:BDBM50602181 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602181 Open - 10.7270/Q2JM2FPW PMID: 36441945
PubChem CID168287587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC(C(=O)O)N1C(=O)SC(C2C(=O)Nc3ccc(Br)cc32)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062489/BDB062489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062489/BDB062489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062489/BDB062489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062489/BDB062489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062489/BDB062489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602181 Kd 138000 nM Low DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602181 Kd 129000 nM Low DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1