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BDBM50544956

E3L060053
Internal ID: BDB060053
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060053/BDB060053.sdf
Basic Properties
Compound ID
E3L060053
Internal ID
BDB060053
Molecular formula
C28H32N2O10S2
Molecular weight
620.702000
Exact mass
620.149837
XLogP
3.0318
TPSA
167.8200
HBA / HBD
8 / 2
Rotatable bonds
14
Heavy atoms / rings
42 / 3
Activity summary
IC50 unknown 620.00000000 nM
1 activity record(s) imported
InChIKey
HTAPIMRLIHBYTM-WOJBJXKFSA-N
SMILES
COc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)C(=O)O)cc1
Aliases
BDBM50544956 (preferred) (2R)-2-[[2-[[[(1R)-1-carboxyethyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]propanoic acid (source_name) BDBM50544956 (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:BDBM50544956 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50544956 Open - 10.1016/j.bmc.2020.115343 PMID: 32046917
PubChem CID155007288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060053/BDB060053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060053/BDB060053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060053/BDB060053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060053/BDB060053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060053/BDB060053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50544956 IC50 620 nM Moderate DOI: 10.1016/j.bmc.2020.115343
PMID: 32046917 		1