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BDBM50516745

E3L058791
Internal ID: BDB058791
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058791/BDB058791.sdf
Basic Properties
Compound ID
E3L058791
Internal ID
BDB058791
Molecular formula
C22H22N2O8S
Molecular weight
474.491000
Exact mass
474.109687
XLogP
1.9857
TPSA
153.4700
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PAVHRIXNFOIYCZ-IBGZPJMESA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CO)C(=O)O)c3ccccc23)cc1
Aliases
BDBM50516745 (preferred) (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-hydroxypropanoic acid (source_name) BDBM50516745 (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:BDBM50516745 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516745 Open - 10.1021/acs.jmedchem.9b00818 PMID: 31283229
PubChem CID155554374 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[C@@H](CO)C(=O)O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058791/BDB058791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058791/BDB058791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058791/BDB058791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058791/BDB058791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058791/BDB058791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50516745 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.9b00818
PMID: 31283229 		1