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BDBM50621751

E3L063556
Internal ID: BDB063556
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063556/BDB063556.sdf
Basic Properties
Compound ID
E3L063556
Internal ID
BDB063556
Molecular formula
C27H21Cl2NO4
Molecular weight
494.374000
Exact mass
493.084764
XLogP
7.3989
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 10000.00000000 nM
4 activity record(s) imported
InChIKey
AJXYOQYFSSSTMZ-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
Aliases
BDBM50621751 (preferred) 2-[4-[4-[[5-Cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid (source_name) BDBM50621751 (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:BDBM50621751 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50621751 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621751 Open - 10.1021/acs.jmedchem.2c01918 PMID: 37079895
PubChem CID170551899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063556/BDB063556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063556/BDB063556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063556/BDB063556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063556/BDB063556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063556/BDB063556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50621751 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01918
PMID: 37079895 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50621751 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01918
PMID: 37079895 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50621751 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01918
PMID: 37079895 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50621751 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01918
PMID: 37079895 		1