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BDBM50179236

E3L047677
Internal ID: BDB047677
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047677/BDB047677.sdf
Basic Properties
Compound ID
E3L047677
Internal ID
BDB047677
Molecular formula
C24H23F3N2O5
Molecular weight
476.451000
Exact mass
476.155906
XLogP
5.6863
TPSA
86.7200
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 14.00000000 nM
7 activity record(s) imported
InChIKey
TWVYNPULGKGJOS-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50179236 (preferred) 2-{5-[3-(7-Propyl-3-trifluoromethylbenzo[D]isoxazol-6-yloxy)propoxy]indol-1-YL}ethanoic acid (source_name) BDBM50179236 (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:BDBM50179236 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179236 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179236 Open - 10.1021/jm0506930; 10.1021/jm0510373; 10.1016/j.bmc.2012.04.005 PMID: 16366601; 16451087; 22564380
PubChem CID9547900 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047677/BDB047677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047677/BDB047677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047677/BDB047677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047677/BDB047677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047677/BDB047677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179236 IC50 495 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179236 IC50 496 nM Moderate DOI: 10.1021/jm0510373
PMID: 16451087 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179236 EC50 14 nM High DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179236 IC50 152 nM Moderate DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179236 IC50 152 nM Moderate DOI: 10.1021/jm0510373
PMID: 16451087 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179236 IC50 152 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179236 EC50 230 nM Moderate DOI: 10.1021/jm0506930
PMID: 16366601 		1