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BDBM50399875

E3L055065
Internal ID: BDB055065
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055065/BDB055065.sdf
Basic Properties
Compound ID
E3L055065
Internal ID
BDB055065
Molecular formula
C21H18F3N3O4
Molecular weight
433.386000
Exact mass
433.124941
XLogP
4.4549
TPSA
92.5900
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
ZKZSAHPJTPQXFM-UHFFFAOYSA-N
SMILES
O=C(NCc1ccccc1Cn1cccc1C(=O)O)Nc1ccc(OC(F)(F)F)cc1
Aliases
BDBM50399875 (preferred) 1-[[2-[[[4-(Trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid (source_name) BDBM50399875 (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:BDBM50399875 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50399875 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50399875 Open - 10.1021/jm301194c PMID: 23130964
PubChem CID71459228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccccc1Cn1cccc1C(=O)O)Nc1ccc(OC(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055065/BDB055065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055065/BDB055065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055065/BDB055065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055065/BDB055065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055065/BDB055065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50399875 EC50 7000 nM Low DOI: 10.1021/jm301194c
PMID: 23130964 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50399875 EC50 2000 nM Low DOI: 10.1021/jm301194c
PMID: 23130964 		1