< Back to small molecule database

BDBM50516039

E3L058758
Internal ID: BDB058758
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058758/BDB058758.sdf
Basic Properties
Compound ID
E3L058758
Internal ID
BDB058758
Molecular formula
C28H24N2O4
Molecular weight
452.510000
Exact mass
452.173607
XLogP
5.2995
TPSA
98.6600
HBA / HBD
4 / 4
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 254.00000000 nM
2 activity record(s) imported
InChIKey
KZSSTRPIVNWQIV-UHFFFAOYSA-N
SMILES
O=C(NCc1cccc(O)c1)c1ccc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc1
Aliases
BDBM50516039 (preferred) 2-[4-[[4-[(3-Hydroxyphenyl)methylcarbamoyl]anilino]methyl]phenyl]benzoic acid (source_name) BDBM50516039 (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:BDBM50516039 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516039 Open - 10.1016/j.bmcl.2019.126664 PMID: 31591015
PubChem CID155557021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cccc(O)c1)c1ccc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058758/BDB058758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058758/BDB058758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058758/BDB058758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058758/BDB058758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058758/BDB058758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516039 IC50 325 nM Moderate DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516039 Ki 254 nM Moderate DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1