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BDBM50200402

E3L048341
Internal ID: BDB048341
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048341/BDB048341.sdf
Basic Properties
Compound ID
E3L048341
Internal ID
BDB048341
Molecular formula
C25H26N2O5S
Molecular weight
466.559000
Exact mass
466.156243
XLogP
5.0685
TPSA
98.6100
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 1390.00000000 nM
2 activity record(s) imported
InChIKey
VZQYLUXYBCRPJQ-SFHVURJKSA-N
SMILES
CC(=O)c1sc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)nc1C
Aliases
BDBM50200402 (preferred) 2-((S)-5-(3-(5-(5-acetyl-4-methylthiazol-2-yl)pyridin-2-yloxy)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50200402 (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:BDBM50200402 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200402 Open - 10.1016/j.bmcl.2006.11.025 PMID: 17157013
PubChem CID10050194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1sc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)nc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048341/BDB048341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048341/BDB048341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048341/BDB048341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048341/BDB048341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048341/BDB048341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200402 IC50 >6000 nM Low DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200402 EC50 1390 nM Low DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1