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BDBM50472011

E3L057532
Internal ID: BDB057532
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057532/BDB057532.sdf
Basic Properties
Compound ID
E3L057532
Internal ID
BDB057532
Molecular formula
C30H30N2O6
Molecular weight
514.578000
Exact mass
514.210387
XLogP
5.5560
TPSA
110.8900
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 0.42658000 nM
3 activity record(s) imported
InChIKey
GHASVYGEVWTTBC-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
Aliases
BDBM50472011 (preferred) 2-(2-Ethoxycarbonylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50472011 (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:BDBM50472011 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472011 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID44364691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057532/BDB057532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057532/BDB057532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057532/BDB057532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057532/BDB057532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057532/BDB057532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472011 EC50 0.912011 nM Very high DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472011 EC50 0.42658 nM Very high DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472011 Ki 3 nM Very high DOI: 10.1021/jm980414r
PMID: 9836622 		1