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BDBM50621752

E3L063557
Internal ID: BDB063557
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063557/BDB063557.sdf
Basic Properties
Compound ID
E3L063557
Internal ID
BDB063557
Molecular formula
C29H23Cl2NO4
Molecular weight
520.412000
Exact mass
519.100414
XLogP
7.8880
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 6
Activity summary
IC50 > 10000.00000000 nM
4 activity record(s) imported
InChIKey
GFQRXOXNBQDNBC-UHFFFAOYSA-N
SMILES
O=C(O)C1(c2cccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)c2)CC1
Aliases
BDBM50621752 (preferred) 1-[3-[4-[[5-Cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid (source_name) BDBM50621752 (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:BDBM50621752 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50621752 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621752 Open - 10.1021/acs.jmedchem.2c01918 PMID: 37079895
PubChem CID168355560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1(c2cccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063557/BDB063557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063557/BDB063557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063557/BDB063557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063557/BDB063557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063557/BDB063557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50621752 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01918
PMID: 37079895 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50621752 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01918
PMID: 37079895 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50621752 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01918
PMID: 37079895 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50621752 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01918
PMID: 37079895 		1