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BDBM50627085

E3L063798
Internal ID: BDB063798
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063798/BDB063798.sdf
Basic Properties
Compound ID
E3L063798
Internal ID
BDB063798
Molecular formula
C22H21N3O9S2
Molecular weight
535.556000
Exact mass
535.071921
XLogP
1.6500
TPSA
171.4800
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 890.00000000 nM
1 activity record(s) imported
InChIKey
XHXHGTBWDVNVCU-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3cccnc3)cc2)cc1
Aliases
BDBM50627085 (preferred) 2-[4-[carboxymethyl(pyridin-3-ylsulfonyl)amino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid (source_name) BDBM50627085 (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:BDBM50627085 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627085 Open - 10.1021/acs.jmedchem.3c00712 PMID: 37441735
PubChem CID172468926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3cccnc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063798/BDB063798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063798/BDB063798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063798/BDB063798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063798/BDB063798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063798/BDB063798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50627085 IC50 890 nM Moderate DOI: 10.1021/acs.jmedchem.3c00712
PMID: 37441735 		1