< Back to small molecule database

BDBM50508573

E3L058337
Internal ID: BDB058337
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058337/BDB058337.sdf
Basic Properties
Compound ID
E3L058337
Internal ID
BDB058337
Molecular formula
C18H21NO5S
Molecular weight
363.435000
Exact mass
363.114044
XLogP
3.6729
TPSA
92.7000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
GWCWFDSPSQQCSU-UHFFFAOYSA-N
SMILES
CCCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C
Aliases
BDBM50508573 (preferred) 3-{[(4-Butoxy-3-methylphenyl)sulfonyl]amino}benzoic acid (source_name) BDBM50508573 (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:BDBM50508573 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508573 Open - 10.1016/j.bmcl.2018.12.035 PMID: 30626558
PubChem CID16645215 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058337/BDB058337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058337/BDB058337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058337/BDB058337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058337/BDB058337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058337/BDB058337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508573 IC50 30000 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1