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BDBM50344231

E3L053282
Internal ID: BDB053282
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053282/BDB053282.sdf
Basic Properties
Compound ID
E3L053282
Internal ID
BDB053282
Molecular formula
C27H27F3N2O4S
Molecular weight
532.584000
Exact mass
532.164363
XLogP
7.4291
TPSA
85.4500
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 200.00000000 nM
2 activity record(s) imported
InChIKey
FJUBGMRHMNICPT-UHFFFAOYSA-N
SMILES
Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OC(C)(C)C(=O)O
Aliases
BDBM50344231 (preferred) 2-[3-[2-[4-Isopropyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]ethyl]-5-methyl-1,2-benzisoxazol-6-yloxy]-2-methylpropionic acid (source_name) BDBM50344231 (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:BDBM50344231 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50344231 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50344231 Open - 10.1016/j.bmc.2011.03.053 PMID: 21515063
PubChem CID21928229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053282/BDB053282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053282/BDB053282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053282/BDB053282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053282/BDB053282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053282/BDB053282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50344231 EC50 200 nM Moderate DOI: 10.1016/j.bmc.2011.03.053
PMID: 21515063 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50344231 EC50 910 nM Moderate DOI: 10.1016/j.bmc.2011.03.053
PMID: 21515063 		1