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BDBM50293850

E3L051227
Internal ID: BDB051227
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051227/BDB051227.sdf
Basic Properties
Compound ID
E3L051227
Internal ID
BDB051227
Molecular formula
C29H25ClF3NO5
Molecular weight
559.968000
Exact mass
559.137335
XLogP
7.4131
TPSA
77.7600
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 1.00000000 nM
4 activity record(s) imported
InChIKey
ZFQAHULOEMHEDO-VWLOTQADSA-N
SMILES
CCC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
Aliases
BDBM50293850 (preferred) (2S)-2-{3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl]methyl]phenoxy}pentanoic Acid (source_name) BDBM50293850 (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:BDBM50293850 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50293850 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50293850 Open - 10.1021/jm900367w PMID: 19530681
PubChem CID44190764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051227/BDB051227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051227/BDB051227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051227/BDB051227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051227/BDB051227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051227/BDB051227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50293850 IC50 >50000 nM Low DOI: 10.1021/jm900367w
PMID: 19530681 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50293850 EC50 >3000 nM Low DOI: 10.1021/jm900367w
PMID: 19530681 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50293850 IC50 8 nM Very high DOI: 10.1021/jm900367w
PMID: 19530681 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50293850 EC50 1 nM Very high DOI: 10.1021/jm900367w
PMID: 19530681 		1