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BDBM50277976

E3L050815
Internal ID: BDB050815
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050815/BDB050815.sdf
Basic Properties
Compound ID
E3L050815
Internal ID
BDB050815
Molecular formula
C30H33NO5S
Molecular weight
519.663000
Exact mass
519.207944
XLogP
7.0319
TPSA
81.7900
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5.00000000 nM
4 activity record(s) imported
InChIKey
QATKKZLWBQDTPI-MHZLTWQESA-N
SMILES
Cc1oc(-c2ccc(C(C)C)cc2)nc1CCOc1ccc(C[C@H](OCC2CC2)C(=O)O)c2sccc12
Aliases
BDBM50277976 (preferred) (S)-2-(cyclopropylmethoxy)-3-(4-(2-(2-(4-isopropylphenyl)-5-methyloxazol-4-yl)ethoxy)benzo[b]thiophen-7-yl)propanoic acid (source_name) BDBM50277976 (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:BDBM50277976 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50277976 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50277976 Open - 10.1016/j.bmcl.2009.03.036 PMID: 19349176
PubChem CID44591780 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccc(C(C)C)cc2)nc1CCOc1ccc(C[C@H](OCC2CC2)C(=O)O)c2sccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050815/BDB050815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050815/BDB050815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050815/BDB050815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050815/BDB050815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050815/BDB050815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50277976 IC50 37 nM High DOI: 10.1016/j.bmcl.2009.03.036
PMID: 19349176 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50277976 EC50 16 nM High DOI: 10.1016/j.bmcl.2009.03.036
PMID: 19349176 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50277976 IC50 5 nM Very high DOI: 10.1016/j.bmcl.2009.03.036
PMID: 19349176 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50277976 EC50 10 nM Very high DOI: 10.1016/j.bmcl.2009.03.036
PMID: 19349176 		1