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BDBM50106968

E3L045905
Internal ID: BDB045905
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045905/BDB045905.sdf
Basic Properties
Compound ID
E3L045905
Internal ID
BDB045905
Molecular formula
C27H28N2O4
Molecular weight
444.531000
Exact mass
444.204907
XLogP
5.5583
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 710.00000000 nM
2 activity record(s) imported
InChIKey
BZNSKKDWJQESLV-VWLOTQADSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2c(C)ccc2C)cc1
Aliases
BDBM50106968 (preferred) (S)-2-(2,5-Dimethyl-pyrrol-1-yl)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid (source_name) BDBM50106968 (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:BDBM50106968 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106968 Open - 10.1016/s0960-894x(01)00649-7 PMID: 11720854
PubChem CID44336264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2c(C)ccc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045905/BDB045905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045905/BDB045905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045905/BDB045905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045905/BDB045905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045905/BDB045905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106968 EC50 710 nM Moderate DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106968 Ki 980 nM Moderate DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1