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7-Chloro-8-methyl-2-phenylquinoline-4-carboxylic acid

E3L057119
Internal ID: BDB057119
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057119/BDB057119.sdf
Basic Properties
Compound ID
E3L057119
Internal ID
BDB057119
Molecular formula
C17H12ClNO2
Molecular weight
297.741000
Exact mass
297.055656
XLogP
4.5618
TPSA
50.1900
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 25000.00000000 nM
2 activity record(s) imported
InChIKey
ZVEMFXOLQBHHKA-UHFFFAOYSA-N
SMILES
Cc1c(Cl)ccc2c(C(=O)O)cc(-c3ccccc3)nc12
Aliases
BDBM50462441 (preferred) 7-Chloro-8-methyl-2-phenylquinoline-4-carboxylic acid (source_name) BDBM50462441 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50462441 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462441 Open - 10.1016/j.bmcl.2018.03.010 PMID: 29628329
PubChem CID237084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cl)ccc2c(C(=O)O)cc(-c3ccccc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057119/BDB057119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057119/BDB057119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057119/BDB057119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057119/BDB057119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057119/BDB057119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50462441 EC50 52400 nM Low DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50462441 EC50 25000 nM Low DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1