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3-(2,4-Dichloro-3-methylbenzenesulfonamido)benzoic acid

E3L058339
Internal ID: BDB058339
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058339/BDB058339.sdf
Basic Properties
Compound ID
E3L058339
Internal ID
BDB058339
Molecular formula
C14H11Cl2NO4S
Molecular weight
360.218000
Exact mass
358.978584
XLogP
3.8008
TPSA
83.4700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
PZLKNWTZRUVXIL-UHFFFAOYSA-N
SMILES
Cc1c(Cl)ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1Cl
Aliases
BDBM50508575 (preferred) 3-(2,4-Dichloro-3-methylbenzenesulfonamido)benzoic acid (source_name) BDBM50508575 (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:BDBM50508575 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508575 Open - 10.1016/j.bmcl.2018.12.035 PMID: 30626558
PubChem CID39845172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cl)ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058339/BDB058339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058339/BDB058339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058339/BDB058339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058339/BDB058339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058339/BDB058339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508575 IC50 13000 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1