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3-(4-Chloronaphthalene-1-sulfonamido)benzoic acid

E3L058336
Internal ID: BDB058336
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058336/BDB058336.sdf
Basic Properties
Compound ID
E3L058336
Internal ID
BDB058336
Molecular formula
C17H12ClNO4S
Molecular weight
361.806000
Exact mass
361.017557
XLogP
3.9922
TPSA
83.4700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 23000.00000000 nM
1 activity record(s) imported
InChIKey
KULMRMPKELUUKN-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c3ccccc23)c1
Aliases
BDBM50508572 (preferred) 3-(4-Chloronaphthalene-1-sulfonamido)benzoic acid (source_name) BDBM50508572 (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:BDBM50508572 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508572 Open - 10.1016/j.bmcl.2018.12.035 PMID: 30626558
PubChem CID39845125 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058336/BDB058336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058336/BDB058336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058336/BDB058336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058336/BDB058336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058336/BDB058336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508572 IC50 23000 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1