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BDBM50133662

E3L046440
Internal ID: BDB046440
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046440/BDB046440.sdf
Basic Properties
Compound ID
E3L046440
Internal ID
BDB046440
Molecular formula
C26H31NO5
Molecular weight
437.536000
Exact mass
437.220223
XLogP
5.7985
TPSA
84.6900
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 630.00000000 nM
4 activity record(s) imported
InChIKey
RKSUSAFPJKBVAJ-UHFFFAOYSA-N
SMILES
CCCc1cc(C2CCCC2)ccc1OCCCOc1cccc(-c2oc(=O)[nH]c2O)c1
Aliases
BDBM50133662 (preferred) 5-{3-[3-(4-Cyclopentyl-2-propyl-phenoxy)-propoxy]-phenyl}-oxazolidine-2,4-dione (source_name) BDBM50133662 (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:BDBM50133662 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50133662 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50133662 Open - 10.1016/s0960-894x(03)00785-6; 10.1016/j.bmc.2012.04.005 PMID: 14505666; 22564380
PubChem CID90742300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C2CCCC2)ccc1OCCCOc1cccc(-c2oc(=O)[nH]c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046440/BDB046440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046440/BDB046440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046440/BDB046440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046440/BDB046440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046440/BDB046440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50133662 IC50 630 nM Moderate DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50133662 IC50 630 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50133662 IC50 1059 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50133662 IC50 1060 nM Low DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1