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BDBM50508567

E3L058331
Internal ID: BDB058331
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058331/BDB058331.sdf
Basic Properties
Compound ID
E3L058331
Internal ID
BDB058331
Molecular formula
C14H10ClNO6S
Molecular weight
355.755000
Exact mass
354.991736
XLogP
2.5372
TPSA
120.7700
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 22000.00000000 nM
1 activity record(s) imported
InChIKey
XNUMMVFWNYQDKB-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)O)c1
Aliases
BDBM50508567 (preferred) 5-[(4-Chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylic acid (source_name) BDBM50508567 (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:BDBM50508567 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508567 Open - 10.1016/j.bmcl.2018.12.035 PMID: 30626558
PubChem CID1025961 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)c2ccc(Cl)cc2)cc(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058331/BDB058331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058331/BDB058331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058331/BDB058331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058331/BDB058331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058331/BDB058331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508567 IC50 22000 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1