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BDBM50531110

E3L059588
Internal ID: BDB059588
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059588/BDB059588.sdf
Basic Properties
Compound ID
E3L059588
Internal ID
BDB059588
Molecular formula
C18H16BrClN2O5S2
Molecular weight
519.826000
Exact mass
517.937253
XLogP
3.9577
TPSA
124.3300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
Kd unknown 215.00000000 nM
2 activity record(s) imported
InChIKey
AVODLYHEBPIIPG-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(C2(C#N)CCC2)c1
Aliases
BDBM50531110 (preferred) 5-bromo-3-chloro-N-[3-(1-cyanocyclobutyl)-5-methylsulfonylphenyl]-2-hydroxybenzenesulfonamide (source_name) BDBM50531110 (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:BDBM50531110 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531110 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155519558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(C2(C#N)CCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059588/BDB059588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059588/BDB059588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059588/BDB059588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059588/BDB059588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059588/BDB059588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531110 Kd 215 nM Moderate DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records