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BDBM50531132

E3L059610
Internal ID: BDB059610
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059610/BDB059610.sdf
Basic Properties
Compound ID
E3L059610
Internal ID
BDB059610
Molecular formula
C17H13BrF5N3O4S2
Molecular weight
562.336000
Exact mass
560.945101
XLogP
5.5207
TPSA
108.3900
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 3
Activity summary
Kd unknown 122.00000000 nM
2 activity record(s) imported
InChIKey
YJHTXYKBEWYLEI-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O
Aliases
BDBM50531132 (preferred) 3-[(6-bromoquinolin-8-yl)sulfonylamino]-2-hydroxy-N-methyl-5-(pentafluoro-lambda6-sulfanyl)benzamide (source_name) BDBM50531132 (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:BDBM50531132 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531132 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155564871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059610/BDB059610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059610/BDB059610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059610/BDB059610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059610/BDB059610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059610/BDB059610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531132 Kd 122 nM Moderate DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records