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BDBM50063486

E3L045191
Internal ID: BDB045191
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045191/BDB045191.sdf
Basic Properties
Compound ID
E3L045191
Internal ID
BDB045191
Molecular formula
C29H30N4O4
Molecular weight
498.583000
Exact mass
498.226705
XLogP
4.7496
TPSA
101.5800
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 170.00000000 nM
4 activity record(s) imported
InChIKey
HUAMACBYFQRBSO-NOZRDPDXSA-N
SMILES
Cc1ccnc(N2C[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H](C(=O)O)C2)n1
Aliases
BDBM50063486 (preferred) (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid (source_name) BDBM50063486 (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:BDBM50063486 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50063486 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50063486 Open - 10.1016/j.bmcl.2015.01.066 PMID: 25686852
PubChem CID10028864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(N2C[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H](C(=O)O)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045191/BDB045191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045191/BDB045191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045191/BDB045191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045191/BDB045191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045191/BDB045191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50063486 IC50 3980 nM Low DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50063486 EC50 170 nM Moderate DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50063486 IC50 450 nM Moderate DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50063486 EC50 630 nM Moderate DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1