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BDBM50212706

E3L048598
Internal ID: BDB048598
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048598/BDB048598.sdf
Basic Properties
Compound ID
E3L048598
Internal ID
BDB048598
Molecular formula
C26H23F3O5S
Molecular weight
504.526000
Exact mass
504.121829
XLogP
6.3651
TPSA
64.9900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 791.00000000 nM
6 activity record(s) imported
InChIKey
CUOCCHDGPRTEAX-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCCO2
Aliases
BDBM50212706 (preferred) 2-(8-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)chroman-5-yloxy)acetic acid (source_name) BDBM50212706 (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:BDBM50212706 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50212706 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50212706 Open - 10.1016/j.bmcl.2007.04.046; 10.1016/j.bmc.2012.04.005 PMID: 17498950; 22564380
PubChem CID22280103 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048598/BDB048598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048598/BDB048598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048598/BDB048598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048598/BDB048598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048598/BDB048598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50212706 IC50 791 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50212706 IC50 791 nM Moderate DOI: 10.1016/j.bmcl.2007.04.046
PMID: 17498950 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50212706 IC50 5560 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50212706 IC50 5560 nM Low DOI: 10.1016/j.bmcl.2007.04.046
PMID: 17498950 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50212706 IC50 5559 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1