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BDBM50179824

E3L047701
Internal ID: BDB047701
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047701/BDB047701.sdf
Basic Properties
Compound ID
E3L047701
Internal ID
BDB047701
Molecular formula
C22H24ClF3O5
Molecular weight
460.876000
Exact mass
460.126436
XLogP
6.1299
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
31 / 2
Activity summary
EC50 unknown 2.10000000 nM
2 activity record(s) imported
InChIKey
QBIMTNROIVLDKB-NRFANRHFSA-N
SMILES
CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OC(F)(F)F)cc2Cl)cc1)C(=O)O
Aliases
BDBM50179824 (preferred) (S)-2-(4-(3-(2-chloro-4-(trifluoromethoxy)phenoxy)propoxy)benzyl)-2-methylbutanoic acid (source_name) BDBM50179824 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179824 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179824 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OC(F)(F)F)cc2Cl)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047701/BDB047701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047701/BDB047701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047701/BDB047701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047701/BDB047701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047701/BDB047701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179824 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179824 EC50 2.1 nM Very high DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1