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BDBM50173346

E3L047437
Internal ID: BDB047437
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047437/BDB047437.sdf
Basic Properties
Compound ID
E3L047437
Internal ID
BDB047437
Molecular formula
C25H23ClN2O5S
Molecular weight
498.988000
Exact mass
498.101621
XLogP
5.8704
TPSA
98.4900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 202.00000000 nM
2 activity record(s) imported
InChIKey
LXWABPJZDSGODV-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(S(C)(=O)=O)c3)c3ccc(Cl)nc32)cc1
Aliases
BDBM50173346 (preferred) 1-(4-tert-Butyl-phenyl)-6-chloro-3-(3-methanesulfonyl-phenoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (source_name) BDBM50173346 (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:BDBM50173346 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50173346 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173346 Open - 10.1016/j.bmcl.2005.08.002 PMID: 16153845
PubChem CID44404649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(S(C)(=O)=O)c3)c3ccc(Cl)nc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047437/BDB047437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047437/BDB047437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047437/BDB047437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047437/BDB047437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047437/BDB047437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50173346 IC50 >50000 nM Low DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173346 IC50 202 nM Moderate DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1