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BDBM50516747

E3L058793
Internal ID: BDB058793
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058793/BDB058793.sdf
Basic Properties
Compound ID
E3L058793
Internal ID
BDB058793
Molecular formula
C25H25N3O7S
Molecular weight
511.556000
Exact mass
511.141321
XLogP
3.1315
TPSA
144.3200
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 2770.00000000 nM
1 activity record(s) imported
InChIKey
CZIDCIQDRCJIGE-QHCPKHFHSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1
Aliases
BDBM50516747 (preferred) (2S)-1-[4-[(4-acetamidophenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid (source_name) BDBM50516747 (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:BDBM50516747 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516747 Open - 10.1021/acs.jmedchem.9b00818 PMID: 31283229
PubChem CID155566727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058793/BDB058793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058793/BDB058793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058793/BDB058793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058793/BDB058793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058793/BDB058793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50516747 IC50 2770 nM Low DOI: 10.1021/acs.jmedchem.9b00818
PMID: 31283229 		1