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4-(4-Butoxy-3-methylbenzenesulfonamido)benzoic acid

E3L058333
Internal ID: BDB058333
Activity data available Local docking-ready structure
Dock with O14686 Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058333/BDB058333.sdf
Basic Properties
Compound ID
E3L058333
Internal ID
BDB058333
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 12970.00000000 nM
3 activity record(s) imported
InChIKey
PYEVWZHTBYTQQI-UHFFFAOYSA-N
SMILES
CCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C
Aliases
BDBM50508569 (preferred) 4-(4-Butoxy-3-methylbenzenesulfonamido)benzoic acid (source_name) BDBM50508569 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14686 KMT2D;ALR;MLL2;MLL4
Histone-lysine N-methyltransferase 2D		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50508569 medium
; target=Histone-lysine N-methyltransferase 2D
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50508569 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508569 Open - 10.1016/j.bmcl.2018.12.035 PMID: 30626558
PubChem CID16645216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058333/BDB058333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058333/BDB058333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058333/BDB058333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058333/BDB058333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058333/BDB058333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2D
O14686
E3 ligase component 		BindingDB:BDBM50508569 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508569 IC50 12970 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508569 Kd 15800 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1