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BDBM50293853

E3L051230
Internal ID: BDB051230
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051230/BDB051230.sdf
Basic Properties
Compound ID
E3L051230
Internal ID
BDB051230
Molecular formula
C26H19ClF3NO5
Molecular weight
517.887000
Exact mass
517.090385
XLogP
6.2444
TPSA
77.7600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 2.00000000 nM
4 activity record(s) imported
InChIKey
XLJAGICJAKVSJO-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OCC(=O)O)c1
Aliases
BDBM50293853 (preferred) 2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]acetic acid (source_name) BDBM50293853 (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:BDBM50293853 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50293853 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50293853 Open - 10.1021/jm900367w PMID: 19530681
PubChem CID44190863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OCC(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051230/BDB051230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051230/BDB051230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051230/BDB051230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051230/BDB051230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051230/BDB051230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50293853 IC50 >15000 nM Low DOI: 10.1021/jm900367w
PMID: 19530681 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50293853 EC50 >3000 nM Low DOI: 10.1021/jm900367w
PMID: 19530681 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50293853 IC50 2 nM Very high DOI: 10.1021/jm900367w
PMID: 19530681 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50293853 EC50 2 nM Very high DOI: 10.1021/jm900367w
PMID: 19530681 		1