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BDBM50602182

E3L062490
Internal ID: BDB062490
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062490/BDB062490.sdf
Basic Properties
Compound ID
E3L062490
Internal ID
BDB062490
Molecular formula
C14H9BrN2O4S2
Molecular weight
413.274000
Exact mass
411.918711
XLogP
2.4473
TPSA
86.7100
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 7000.00000000 nM
1 activity record(s) imported
InChIKey
ZILGMVUCXJAIFQ-KHPPLWFESA-N
SMILES
O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S
Aliases
BDBM50602182 (preferred) BDBM50602182 (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:BDBM50602182 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602182 Open - 10.7270/Q2JM2FPW PMID: 36441945
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062490/BDB062490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062490/BDB062490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062490/BDB062490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062490/BDB062490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062490/BDB062490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602182 Kd 7000 nM Low DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1