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BDBM50244656

E3L049605
Internal ID: BDB049605
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049605/BDB049605.sdf
Basic Properties
Compound ID
E3L049605
Internal ID
BDB049605
Molecular formula
C27H26N2O5
Molecular weight
458.514000
Exact mass
458.184172
XLogP
4.7929
TPSA
90.6500
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 9.00000000 nM
3 activity record(s) imported
InChIKey
JJDKIMFXBUCKOH-SFHVURJKSA-N
SMILES
COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3nc(C)ccc23)cc1
Aliases
BDBM50244656 (preferred) (S)-2-(3-((3-(4-methoxybenzoyl)-2,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid (source_name) BDBM50244656 (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:BDBM50244656 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244656 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244656 Open - 10.1016/j.bmcl.2008.07.103 PMID: 18701276
PubChem CID25165560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3nc(C)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049605/BDB049605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049605/BDB049605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049605/BDB049605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049605/BDB049605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049605/BDB049605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244656 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:BDBM50244656 IC50 16 nM High DOI: 10.1016/j.bmcl.2008.07.103
PMID: 18701276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244656 EC50 9 nM Very high DOI: 10.1016/j.bmcl.2008.07.103
PMID: 18701276 		1