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BDBM50377302

E3L054434
Internal ID: BDB054434
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054434/BDB054434.sdf
Basic Properties
Compound ID
E3L054434
Internal ID
BDB054434
Molecular formula
C29H27F3N4O4
Molecular weight
552.553000
Exact mass
552.198440
XLogP
5.4600
TPSA
101.5800
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 20.00000000 nM
10 activity record(s) imported
InChIKey
ABIFPJDABNXEMK-GGAORHGYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1
Aliases
BDBM50377302 (preferred) (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (source_name) BDBM50377302 (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:BDBM50377302 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50377302 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377302 Open - 10.1016/j.bmcl.2015.01.066; 10.1016/j.bmcl.2008.05.014 PMID: 25686852; 18511276
PubChem CID10347566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054434/BDB054434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054434/BDB054434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054434/BDB054434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054434/BDB054434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054434/BDB054434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50377302 IC50 740 nM Moderate DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50377302 EC50 30 nM High DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50377302 EC50 7000 nM Low DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50377302 IC50 20 nM High DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50377302 EC50 50 nM High DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50377302 EC50 165000 nM Low DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1