< Back to small molecule database

beta-(p-Chlorophenyl)propionic acid

E3L047728
Internal ID: BDB047728
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB047728/BDB047728.sdf
Basic Properties
Compound ID
E3L047728
Internal ID
BDB047728
Molecular formula
C9H9ClO2
Molecular weight
184.622000
Exact mass
184.029107
XLogP
2.3572
TPSA
37.3000
HBA / HBD
1 / 1
Rotatable bonds
3
Heavy atoms / rings
12 / 1
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
BBSLOKZINKEUCR-UHFFFAOYSA-N
SMILES
O=C(O)CCc1ccc(Cl)cc1
Aliases
BDBM50180854 (preferred) beta-(p-Chlorophenyl)propionic acid (source_name) BDBM50180854 (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:BDBM50180854 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50180854 Open - 10.1021/acs.jmedchem.6b00228 PMID: 27031670
PubChem CID123137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047728/BDB047728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047728/BDB047728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047728/BDB047728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047728/BDB047728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047728/BDB047728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180854 IC50 >1000000 nM Low DOI: 10.1021/acs.jmedchem.6b00228
PMID: 27031670 		1