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BDBM50063312

E3L045179
Internal ID: BDB045179
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045179/BDB045179.sdf
Basic Properties
Compound ID
E3L045179
Internal ID
BDB045179
Molecular formula
C31H29N3O5
Molecular weight
523.589000
Exact mass
523.210721
XLogP
5.7924
TPSA
101.8300
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 590.00000000 nM
4 activity record(s) imported
InChIKey
YUQKIQAUEJSFKI-NOZRDPDXSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]2C(=O)O)cc1
Aliases
BDBM50063312 (preferred) (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (source_name) BDBM50063312 (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:BDBM50063312 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50063312 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50063312 Open - 10.1016/j.bmcl.2015.01.066 PMID: 25686852
PubChem CID58977773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045179/BDB045179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045179/BDB045179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045179/BDB045179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045179/BDB045179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045179/BDB045179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50063312 IC50 2190 nM Low DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50063312 EC50 2480 nM Low DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50063312 IC50 590 nM Moderate DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50063312 EC50 2080 nM Low DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1