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BDBM50531140

E3L059618
Internal ID: BDB059618
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059618/BDB059618.sdf
Basic Properties
Compound ID
E3L059618
Internal ID
BDB059618
Molecular formula
C17H19NO5S
Molecular weight
349.408000
Exact mass
349.098394
XLogP
3.2011
TPSA
92.7000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
Kd > 125000.00000000 nM
2 activity record(s) imported
InChIKey
PYUYEJJTRWPEAM-UHFFFAOYSA-N
SMILES
CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c(C)c1C
Aliases
BDBM50531140 (preferred) 2-{[(4-Ethoxy-2,3-dimethylphenyl)sulfonyl]amino}benzoic acid (source_name) BDBM50531140 (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:BDBM50531140 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531140 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID15944072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c(C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059618/BDB059618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059618/BDB059618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059618/BDB059618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059618/BDB059618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059618/BDB059618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531140 Kd >125000 nM Low DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records