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BDBM50184258

E3L047777
Internal ID: BDB047777
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047777/BDB047777.sdf
Basic Properties
Compound ID
E3L047777
Internal ID
BDB047777
Molecular formula
C24H27F3N2O4
Molecular weight
464.484000
Exact mass
464.192292
XLogP
5.6399
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 460.00000000 nM
6 activity record(s) imported
InChIKey
GZAPSISRDWGGFB-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2C)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50184258 (preferred) 2-(3-Methyl-4-(methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)phenyl)acetic acid (source_name) BDBM50184258 (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:BDBM50184258 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50184258 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184258 Open - 10.1016/j.bmcl.2006.02.050; 10.1016/j.bmc.2012.04.005 PMID: 16529931; 22564380
PubChem CID44412188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2C)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047777/BDB047777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047777/BDB047777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047777/BDB047777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047777/BDB047777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047777/BDB047777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184258 IC50 600 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184258 IC50 600 nM Moderate DOI: 10.1016/j.bmcl.2006.02.050
PMID: 16529931 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50184258 IC50 460 nM Moderate DOI: 10.1016/j.bmcl.2006.02.050
PMID: 16529931 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50184258 IC50 460 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records