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BDBM50247637

E3L049707
Internal ID: BDB049707
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB049707/BDB049707.sdf
Basic Properties
Compound ID
E3L049707
Internal ID
BDB049707
Molecular formula
C15H11BrN2O5S2
Molecular weight
443.300000
Exact mass
441.929276
XLogP
2.3739
TPSA
106.9400
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 212000.00000000 nM
1 activity record(s) imported
InChIKey
XGWVFNPSMDKMPF-BENRWUELSA-N
SMILES
O=C(O)CC(C(=O)O)N1C(=S)SC/C1=C1/C(=O)Nc2ccc(Br)cc21
Aliases
BDBM50247637 (preferred) 2-[(4Z)-4-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (source_name) BDBM50247637 (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:BDBM50247637 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247637 Open - 10.1021/acs.jmedchem.7b01780 PMID: 29328660
PubChem CID137640382 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(=S)SC/C1=C1/C(=O)Nc2ccc(Br)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049707/BDB049707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049707/BDB049707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049707/BDB049707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049707/BDB049707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049707/BDB049707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50247637 IC50 212000 nM Low DOI: 10.1021/acs.jmedchem.7b01780
PMID: 29328660 		1