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BDBM50227739

E3L048930
Internal ID: BDB048930
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048930/BDB048930.sdf
Basic Properties
Compound ID
E3L048930
Internal ID
BDB048930
Molecular formula
C27H26F3NO6
Molecular weight
517.500000
Exact mass
517.171222
XLogP
6.1663
TPSA
94.0900
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 3
Activity summary
EC50 unknown 10.00000000 nM
6 activity record(s) imported
InChIKey
PMPUQJLQCPEQEM-UHFFFAOYSA-N
SMILES
Cc1cc(Oc2cccc(CNC(=O)c3ccc(OC(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
Aliases
BDBM50227739 (preferred) 2-Methyl-2-(2-methyl-4-(3-((2-methyl-4-(trifluoromethoxy)benzamido)methyl)phenoxy)phenoxy)propanoic acid (source_name) BDBM50227739 (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:BDBM50227739 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50227739 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50227739 Open - 10.1016/j.bmcl.2007.10.047; 10.1016/j.bmc.2012.04.005 PMID: 18029178; 22564380
PubChem CID44434347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Oc2cccc(CNC(=O)c3ccc(OC(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048930/BDB048930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048930/BDB048930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048930/BDB048930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048930/BDB048930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048930/BDB048930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50227739 IC50 4850 nM Low DOI: 10.1016/j.bmcl.2007.10.047
PMID: 18029178 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50227739 IC50 4853 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50227739 EC50 420 nM Moderate DOI: 10.1016/j.bmcl.2007.10.047
PMID: 18029178 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50227739 IC50 47 nM High DOI: 10.1016/j.bmcl.2007.10.047
PMID: 18029178 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50227739 IC50 47 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50227739 EC50 10 nM Very high DOI: 10.1016/j.bmcl.2007.10.047
PMID: 18029178 		1