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BDBM28754

E3L001236
Internal ID: BDB001236
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001236/BDB001236.sdf
Basic Properties
Compound ID
E3L001236
Internal ID
BDB001236
Molecular formula
C21H19F3N2O3S2
Molecular weight
468.522000
Exact mass
468.078919
XLogP
6.0666
TPSA
72.3100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 425.00000000 nM
4 activity record(s) imported
InChIKey
RJFFDLMVDVMUFD-UHFFFAOYSA-N
SMILES
Cc1cc(SCc2nsc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OC(C)(C)C(=O)O
Aliases
BDBM28754 (preferred) 2-Methyl-2-{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl}methyl)sulfanyl]phenoxy}propanoic acid (source_name) BDBM28754 (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:BDBM28754 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28754 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28754 Open - 10.1021/jm070511x; 10.1016/j.bmc.2007.12.005 PMID: 17608467; 18155554
PubChem CID11340322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(SCc2nsc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001236/BDB001236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001236/BDB001236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001236/BDB001236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001236/BDB001236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001236/BDB001236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28754 EC50 425 nM Moderate DOI: 10.1016/j.bmc.2007.12.005
PMID: 18155554 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28754 EC50 425 nM Moderate DOI: 10.1021/jm070511x
PMID: 17608467 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28754 EC50 >3000 nM Low DOI: 10.1021/jm070511x
PMID: 17608467 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28754 EC50 >3000 nM Low DOI: 10.1016/j.bmc.2007.12.005
PMID: 18155554 		1