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BDBM50627083

E3L063796
Internal ID: BDB063796
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063796/BDB063796.sdf
Basic Properties
Compound ID
E3L063796
Internal ID
BDB063796
Molecular formula
C18H17N3O5S2
Molecular weight
419.484000
Exact mass
419.060963
XLogP
2.6918
TPSA
114.4600
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 31550.00000000 nM
1 activity record(s) imported
InChIKey
HUZXXSCLJBVIEV-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cccnc3)cc2)cc1
Aliases
BDBM50627083 (preferred) N-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]pyridine-3-sulfonamide (source_name) BDBM50627083 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627083 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627083 Open - 10.1021/acs.jmedchem.3c00712 PMID: 37441735
PubChem CID162719902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cccnc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063796/BDB063796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063796/BDB063796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063796/BDB063796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063796/BDB063796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063796/BDB063796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50627083 IC50 31550 nM Low DOI: 10.1021/acs.jmedchem.3c00712
PMID: 37441735 		1