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BDBM50531117

E3L059595
Internal ID: BDB059595
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059595/BDB059595.sdf
Basic Properties
Compound ID
E3L059595
Internal ID
BDB059595
Molecular formula
C14H9BrF3NO6S
Molecular weight
456.192000
Exact mass
454.928605
XLogP
3.5523
TPSA
112.9300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 2
Activity summary
Kd unknown 194.00000000 nM
2 activity record(s) imported
InChIKey
PAORABHCETVZBY-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(OC(F)(F)F)c1
Aliases
BDBM50531117 (preferred) 3-[(5-Bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid (source_name) BDBM50531117 (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:BDBM50531117 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531117 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155534418 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(OC(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059595/BDB059595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059595/BDB059595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059595/BDB059595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059595/BDB059595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059595/BDB059595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531117 Kd 194 nM Moderate DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records