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BDBM50521642

E3L059058
Internal ID: BDB059058
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059058/BDB059058.sdf
Basic Properties
Compound ID
E3L059058
Internal ID
BDB059058
Molecular formula
C15H14ClNO3
Molecular weight
291.734000
Exact mass
291.066221
XLogP
2.6453
TPSA
59.3000
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 260000.00000000 nM
1 activity record(s) imported
InChIKey
AMEUMOTVCRUXGA-UHFFFAOYSA-N
SMILES
Cn1ccc(C(CC(=O)O)c2ccc(Cl)cc2)cc1=O
Aliases
BDBM50521642 (preferred) 3-(4-Chlorophenyl)-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid (source_name) BDBM50521642 (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:BDBM50521642 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521642 Open - 10.1021/acs.jmedchem.9b00279 PMID: 30973731
PubChem CID155568159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(C(CC(=O)O)c2ccc(Cl)cc2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059058/BDB059058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059058/BDB059058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059058/BDB059058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059058/BDB059058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059058/BDB059058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50521642 IC50 260000 nM Low DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1