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BDBM50214203

E3L048660
Internal ID: BDB048660
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048660/BDB048660.sdf
Basic Properties
Compound ID
E3L048660
Internal ID
BDB048660
Molecular formula
C21H21F4NO4
Molecular weight
427.394000
Exact mass
427.140671
XLogP
4.4364
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 7.90000000 nM
4 activity record(s) imported
InChIKey
BDLLIPYDNFENMY-ZDUSSCGKSA-N
SMILES
CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
Aliases
BDBM50214203 (preferred) (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid (source_name) BDBM50214203 (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:BDBM50214203 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214203 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214203 Open - 10.1016/j.bmc.2007.05.023; 10.1016/j.bmcl.2008.07.046 PMID: 17532641; 18662876
PubChem CID11711595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048660/BDB048660.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048660/BDB048660.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048660/BDB048660.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048660/BDB048660.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048660/BDB048660.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214203 EC50 8.2 nM Very high DOI: 10.1016/j.bmc.2007.05.023
PMID: 17532641 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214203 EC50 7.9 nM Very high DOI: 10.1016/j.bmcl.2008.07.046
PMID: 18662876 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214203 EC50 2200 nM Low DOI: 10.1016/j.bmc.2007.05.023
PMID: 17532641 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214203 EC50 2600 nM Low DOI: 10.1016/j.bmcl.2008.07.046
PMID: 18662876 		1