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BDBM50278067

E3L050822
Internal ID: BDB050822
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050822/BDB050822.sdf
Basic Properties
Compound ID
E3L050822
Internal ID
BDB050822
Molecular formula
C24H23NO5S
Molecular weight
437.517000
Exact mass
437.129694
XLogP
5.1283
TPSA
81.7900
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 11.00000000 nM
4 activity record(s) imported
InChIKey
CLQWOCHQHSSRFZ-NRFANRHFSA-N
SMILES
CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O
Aliases
BDBM50278067 (preferred) (S)-2-methoxy-3-(7-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzo[b]thiophen-4-yl)propanoic acid (source_name) BDBM50278067 (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:BDBM50278067 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50278067 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50278067 Open - 10.1016/j.bmcl.2009.03.036 PMID: 19349176
PubChem CID44591815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050822/BDB050822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050822/BDB050822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050822/BDB050822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050822/BDB050822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050822/BDB050822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50278067 IC50 28 nM High DOI: 10.1016/j.bmcl.2009.03.036
PMID: 19349176 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50278067 EC50 157 nM Moderate DOI: 10.1016/j.bmcl.2009.03.036
PMID: 19349176 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50278067 IC50 11 nM High DOI: 10.1016/j.bmcl.2009.03.036
PMID: 19349176 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50278067 EC50 33 nM High DOI: 10.1016/j.bmcl.2009.03.036
PMID: 19349176 		1