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BDBM50531080

E3L059558
Internal ID: BDB059558
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059558/BDB059558.sdf
Basic Properties
Compound ID
E3L059558
Internal ID
BDB059558
Molecular formula
C15H14FNO5S
Molecular weight
339.344000
Exact mass
339.057672
XLogP
2.7234
TPSA
92.7000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
Kd unknown 71000.00000000 nM
2 activity record(s) imported
InChIKey
DMIRFYYZRJSZPF-UHFFFAOYSA-N
SMILES
CCOc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1F
Aliases
BDBM50531080 (preferred) 2-{[(3-Ethoxy-4-fluorophenyl)sulfonyl]amino}benzoic acid (source_name) BDBM50531080 (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:BDBM50531080 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531080 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID15943973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059558/BDB059558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059558/BDB059558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059558/BDB059558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059558/BDB059558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059558/BDB059558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531080 Kd 71000 nM Low DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records