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BDBM50041007

E3L044782
Internal ID: BDB044782
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB044782/BDB044782.sdf
Basic Properties
Compound ID
E3L044782
Internal ID
BDB044782
Molecular formula
C24H17FN2O6S
Molecular weight
480.473000
Exact mass
480.079135
XLogP
4.7673
TPSA
116.9200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 0.16000000 nM
1 activity record(s) imported
InChIKey
RWPIODBMAVXTEP-RGVLZGJSSA-N
SMILES
Cc1c(C(=O)O)cccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)o1
Aliases
BDBM50041007 (preferred) 3-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (source_name) BDBM50041007 (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:BDBM50041007 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50041007 Open - 10.1016/j.bmcl.2014.11.052 PMID: 25491112
PubChem CID1232372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)O)cccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044782/BDB044782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044782/BDB044782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044782/BDB044782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044782/BDB044782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044782/BDB044782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50041007 EC50 0.16 nM Very high DOI: 10.1016/j.bmcl.2014.11.052
PMID: 25491112 		1