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3-(4-Chlorophenyl)-3-(3-hydroxyphenyl)propanoic acid

E3L059053
Internal ID: BDB059053
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059053/BDB059053.sdf
Basic Properties
Compound ID
E3L059053
Internal ID
BDB059053
Molecular formula
C15H13ClO3
Molecular weight
276.719000
Exact mass
276.055322
XLogP
3.6522
TPSA
57.5300
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
KZZWKQBIPPHKAO-UHFFFAOYSA-N
SMILES
O=C(O)CC(c1ccc(Cl)cc1)c1cccc(O)c1
Aliases
BDBM50521637 (preferred) 3-(4-Chlorophenyl)-3-(3-hydroxyphenyl)propanoic acid (source_name) BDBM50521637 (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:BDBM50521637 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521637 Open - 10.1021/acs.jmedchem.9b00279 PMID: 30973731
PubChem CID155516485 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC(c1ccc(Cl)cc1)c1cccc(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059053/BDB059053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059053/BDB059053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059053/BDB059053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059053/BDB059053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059053/BDB059053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50521637 IC50 >1000000 nM Low DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1