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BDBM50385188

E3L054735
Internal ID: BDB054735
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054735/BDB054735.sdf
Basic Properties
Compound ID
E3L054735
Internal ID
BDB054735
Molecular formula
C27H25NO5
Molecular weight
443.499000
Exact mass
443.173273
XLogP
5.3462
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 128.00000000 nM
4 activity record(s) imported
InChIKey
NFRWHMBVJBMWTH-VWLOTQADSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
Aliases
BDBM50385188 (preferred) (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (source_name) BDBM50385188 (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:BDBM50385188 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50385188 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50385188 Open - 10.1016/j.bmc.2012.04.005 PMID: 22564380
PubChem CID70686048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054735/BDB054735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054735/BDB054735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054735/BDB054735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054735/BDB054735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054735/BDB054735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50385188 IC50 1106 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50385188 IC50 1107 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50385188 IC50 128 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records