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BDBM50531088

E3L059566
Internal ID: BDB059566
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059566/BDB059566.sdf
Basic Properties
Compound ID
E3L059566
Internal ID
BDB059566
Molecular formula
C13H9BrF3NO5S
Molecular weight
428.182000
Exact mass
426.933690
XLogP
3.5597
TPSA
95.8600
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 2
Activity summary
Kd unknown 549.00000000 nM
2 activity record(s) imported
InChIKey
HNNNOZOIFLCBOK-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(OC(F)(F)F)ccc1O)c1cc(Br)ccc1O
Aliases
BDBM50531088 (preferred) 5-bromo-2-hydroxy-N-[2-hydroxy-5-(trifluoromethoxy)phenyl]benzenesulfonamide (source_name) BDBM50531088 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50531088 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531088 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155529149 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(OC(F)(F)F)ccc1O)c1cc(Br)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059566/BDB059566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059566/BDB059566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059566/BDB059566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059566/BDB059566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059566/BDB059566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531088 Kd 549 nM Moderate DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records