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BDBM50179231

E3L047672
Internal ID: BDB047672
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047672/BDB047672.sdf
Basic Properties
Compound ID
E3L047672
Internal ID
BDB047672
Molecular formula
C24H23F3N6O3
Molecular weight
500.481000
Exact mass
500.178373
XLogP
5.1631
TPSA
103.8800
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 474.00000000 nM
3 activity record(s) imported
InChIKey
GVEKQMWTSBRZTD-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2ccc3c(ccn3Cc3nnn[nH]3)c2)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50179231 (preferred) {5-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]indol-1-yl}(2H-tetrazol-5-yl)methane (source_name) BDBM50179231 (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:BDBM50179231 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179231 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179231 Open - 10.1021/jm0506930 PMID: 16366601
PubChem CID11225797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2ccc3c(ccn3Cc3nnn[nH]3)c2)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047672/BDB047672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047672/BDB047672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047672/BDB047672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047672/BDB047672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047672/BDB047672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179231 EC50 474 nM Moderate DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179231 IC50 1123 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179231 EC50 898 nM Moderate DOI: 10.1021/jm0506930
PMID: 16366601 		1