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BDBM50107546

E3L045912
Internal ID: BDB045912
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045912/BDB045912.sdf
Basic Properties
Compound ID
E3L045912
Internal ID
BDB045912
Molecular formula
C21H22F3NO4
Molecular weight
409.404000
Exact mass
409.150093
XLogP
4.2973
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 40.00000000 nM
6 activity record(s) imported
InChIKey
YSFRXMSOTXOZQZ-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
Aliases
BDBM50107546 (preferred) 2-(4-Methoxy-3-(4-(trifluoromethyl)benzylcarbamoyl)benzyl)butanoic acid (source_name) BDBM50107546 (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:BDBM50107546 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50107546 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50107546 Open - 10.1016/s0960-894x(01)00672-2; 10.1021/jm0205144; 10.1016/j.bmcl.2005.10.049 PMID: 11738577; 12904063; 16275077
PubChem CID9822766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045912/BDB045912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045912/BDB045912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045912/BDB045912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045912/BDB045912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045912/BDB045912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50107546 EC50 70 nM High DOI: 10.1016/j.bmcl.2005.10.049
PMID: 16275077 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50107546 EC50 40 nM High DOI: 10.1021/jm0205144
PMID: 12904063 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50107546 EC50 40 nM High DOI: 10.1016/s0960-894x(01)00672-2
PMID: 11738577 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50107546 EC50 3000 nM Low DOI: 10.1016/j.bmcl.2005.10.049
PMID: 16275077 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50107546 EC50 400 nM Moderate DOI: 10.1016/s0960-894x(01)00672-2
PMID: 11738577 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50107546 EC50 400 nM Moderate DOI: 10.1021/jm0205144
PMID: 12904063 		1