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BDBM50106966

E3L045903
Internal ID: BDB045903
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045903/BDB045903.sdf
Basic Properties
Compound ID
E3L045903
Internal ID
BDB045903
Molecular formula
C26H30N2O4
Molecular weight
434.536000
Exact mass
434.220557
XLogP
4.7531
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 138.00000000 nM
2 activity record(s) imported
InChIKey
OOIAMNFVAVSNRP-DEOSSOPVSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCCCC2)cc1
Aliases
BDBM50106966 (preferred) (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-piperidin-1-yl-propionic acid (source_name) BDBM50106966 (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:BDBM50106966 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106966 Open - 10.1016/s0960-894x(01)00649-7 PMID: 11720854
PubChem CID44335970 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)N2CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045903/BDB045903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045903/BDB045903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045903/BDB045903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045903/BDB045903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045903/BDB045903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106966 EC50 138 nM Moderate DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106966 Ki 480 nM Moderate DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1