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BDBM50508577

E3L058341
Internal ID: BDB058341
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058341/BDB058341.sdf
Basic Properties
Compound ID
E3L058341
Internal ID
BDB058341
Molecular formula
C18H21NO5S
Molecular weight
363.435000
Exact mass
363.114044
XLogP
3.4917
TPSA
92.7000
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 48000.00000000 nM
1 activity record(s) imported
InChIKey
MFQXNLCWGLUVFN-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C(C)(C)C
Aliases
BDBM50508577 (preferred) 4-(3-Tert-butyl-4-methoxybenzenesulfonamido)benzoic acid (source_name) BDBM50508577 (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:BDBM50508577 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508577 Open - 10.1016/j.bmcl.2018.12.035 PMID: 30626558
PubChem CID39845054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058341/BDB058341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058341/BDB058341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058341/BDB058341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058341/BDB058341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058341/BDB058341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508577 IC50 48000 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1