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BDBM50264402

E3L050287
Internal ID: BDB050287
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050287/BDB050287.sdf
Basic Properties
Compound ID
E3L050287
Internal ID
BDB050287
Molecular formula
C28H29N3O7S
Molecular weight
551.621000
Exact mass
551.172621
XLogP
4.4914
TPSA
123.2700
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
WPEMQEYTJQZIMT-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(OC)cc3)c2C(=O)Nc2ccc(C(=O)OC)cc2)C1
Aliases
BDBM50264402 (preferred) ethyl 3-((4-(methoxycarbonyl)phenyl)carbamoyl)-2-(2-(4-methoxyphenyl)acetamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate (source_name) BDBM50264402 (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:BDBM50264402 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264402 Open - 10.1021/jm800128k PMID: 18821746
PubChem CID4433544 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(OC)cc3)c2C(=O)Nc2ccc(C(=O)OC)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050287/BDB050287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050287/BDB050287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050287/BDB050287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050287/BDB050287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050287/BDB050287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50264402 IC50 1500 nM Low DOI: 10.1021/jm800128k
PMID: 18821746 		1