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BDBM50385193

E3L054739
Internal ID: BDB054739
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054739/BDB054739.sdf
Basic Properties
Compound ID
E3L054739
Internal ID
BDB054739
Molecular formula
C24H24N2O4
Molecular weight
404.466000
Exact mass
404.173607
XLogP
4.6852
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 125.00000000 nM
2 activity record(s) imported
InChIKey
KOXPFQLGGZYKBZ-QFIPXVFZSA-N
SMILES
CCO[C@@H](Cc1cccc2c1ccn2Cc1nc(-c2ccccc2)oc1C)C(=O)O
Aliases
BDBM50385193 (preferred) (2S)-2-ethoxy-3-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-4-yl]propanoic acid (source_name) BDBM50385193 (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:BDBM50385193 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50385193 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50385193 Open - 10.1016/j.bmc.2012.04.005 PMID: 22564380
PubChem CID70692364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1cccc2c1ccn2Cc1nc(-c2ccccc2)oc1C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054739/BDB054739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054739/BDB054739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054739/BDB054739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054739/BDB054739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054739/BDB054739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50385193 IC50 125 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50385193 IC50 1500 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1