< Back to small molecule database

Nidufexor

E3L059226
Internal ID: BDB059226
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059226/BDB059226.sdf
Basic Properties
Compound ID
E3L059226
Internal ID
BDB059226
Molecular formula
C27H22ClN3O4
Molecular weight
487.943000
Exact mass
487.129884
XLogP
5.1737
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
JYTIXGYXBIBOMN-UHFFFAOYSA-N
SMILES
Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2
Aliases
BDBM50527021 (preferred) Nidufexor (source_name) BDBM50527021 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50527021 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527021 Open - 10.1021/acs.jmedchem.9b01621 PMID: 31940200
PubChem CID118063735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059226/BDB059226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059226/BDB059226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059226/BDB059226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059226/BDB059226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059226/BDB059226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50527021 EC50 >30000 nM Low DOI: 10.1021/acs.jmedchem.9b01621
PMID: 31940200 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50527021 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b01621
PMID: 31940200 		1