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BDBM50244808

E3L049616
Internal ID: BDB049616
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049616/BDB049616.sdf
Basic Properties
Compound ID
E3L049616
Internal ID
BDB049616
Molecular formula
C25H19Cl2F3N2O4
Molecular weight
539.337000
Exact mass
538.067397
XLogP
7.3628
TPSA
73.5800
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 22.00000000 nM
3 activity record(s) imported
InChIKey
SAGDKSKVPMPQCM-AWEZNQCLSA-N
SMILES
Cc1c(Oc2ccc(Cl)cc2)c2ccc(C(F)(F)F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
Aliases
BDBM50244808 (preferred) (S)-2-(2-chloro-5-((3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid (source_name) BDBM50244808 (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:BDBM50244808 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244808 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244808 Open - 10.1016/j.bmcl.2008.07.103 PMID: 18701276
PubChem CID44561969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Oc2ccc(Cl)cc2)c2ccc(C(F)(F)F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049616/BDB049616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049616/BDB049616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049616/BDB049616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049616/BDB049616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049616/BDB049616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244808 IC50 >50000 nM Low DOI: 10.1016/j.bmcl.2008.07.103
PMID: 18701276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244808 IC50 22 nM High DOI: 10.1016/j.bmcl.2008.07.103
PMID: 18701276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244808 EC50 23 nM High DOI: 10.1016/j.bmcl.2008.07.103
PMID: 18701276 		1