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BDBM50312501

E3L052090
Internal ID: BDB052090
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052090/BDB052090.sdf
Basic Properties
Compound ID
E3L052090
Internal ID
BDB052090
Molecular formula
C30H22F3NO4S
Molecular weight
549.570000
Exact mass
549.122164
XLogP
7.8638
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
UXNAHMSBHUHRKW-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(COc3ccc4c(CC(=O)O)cccc4c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
Aliases
BDBM50312501 (preferred) 2-(2-((5-(4-(Trifluoromethyl)phenyl)-4-(4-methoxyphenyl)-thiazol-2-yl)methoxy)naphthalen-5-yl)acetic Acid (source_name) BDBM50312501 (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:BDBM50312501 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312501 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312501 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID44627734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(COc3ccc4c(CC(=O)O)cccc4c3)sc2-c2ccc(C(F)(F)F)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052090/BDB052090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052090/BDB052090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052090/BDB052090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052090/BDB052090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052090/BDB052090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312501 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312501 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1