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BDBM50166302

E3L047248
Internal ID: BDB047248
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047248/BDB047248.sdf
Basic Properties
Compound ID
E3L047248
Internal ID
BDB047248
Molecular formula
C29H24ClF3N2O6
Molecular weight
588.966000
Exact mass
588.127499
XLogP
8.2288
TPSA
95.9500
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
NKVXQMXXQRJUBJ-INIZCTEOSA-N
SMILES
CCCc1ccc(Oc2c(C)n(-c3noc4cc(Cl)ccc34)c3ccc(OC(F)(F)F)cc23)cc1O[C@@H](C)C(=O)O
Aliases
BDBM50166302 (preferred) (S)-2-{5-[1-(6-Chloro-benzo[d]isoxazol-3-yl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-2-propyl-phenoxy}-propionic acid (source_name) BDBM50166302 (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:BDBM50166302 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50166302 Open - 10.1016/j.bmcl.2005.03.092 PMID: 15863293
PubChem CID44399972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1ccc(Oc2c(C)n(-c3noc4cc(Cl)ccc34)c3ccc(OC(F)(F)F)cc23)cc1O[C@@H](C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047248/BDB047248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047248/BDB047248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047248/BDB047248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047248/BDB047248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047248/BDB047248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166302 IC50 20 nM High DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166302 EC50 39 nM High DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1