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BDBM50173353

E3L047444
Internal ID: BDB047444
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047444/BDB047444.sdf
Basic Properties
Compound ID
E3L047444
Internal ID
BDB047444
Molecular formula
C25H23ClN2O4
Molecular weight
450.922000
Exact mass
450.134635
XLogP
6.4755
TPSA
73.5800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 104.00000000 nM
3 activity record(s) imported
InChIKey
BJNDNICODBYMMF-UHFFFAOYSA-N
SMILES
COc1cccc(Oc2c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c3nc(Cl)ccc23)c1
Aliases
BDBM50173353 (preferred) 1-(4-tert-Butyl-phenyl)-6-chloro-3-(3-methoxy-phenoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (source_name) BDBM50173353 (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:BDBM50173353 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50173353 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173353 Open - 10.1016/j.bmcl.2005.08.002 PMID: 16153845
PubChem CID44404648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Oc2c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c3nc(Cl)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047444/BDB047444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047444/BDB047444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047444/BDB047444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047444/BDB047444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047444/BDB047444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50173353 IC50 >15000 nM Low DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173353 IC50 104 nM Moderate DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173353 EC50 755 nM Moderate DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1