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BDBM50264371

E3L050283
Internal ID: BDB050283
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050283/BDB050283.sdf
Basic Properties
Compound ID
E3L050283
Internal ID
BDB050283
Molecular formula
C22H25ClFN3O4S
Molecular weight
481.977000
Exact mass
481.123833
XLogP
4.0269
TPSA
88.6000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 44000.00000000 nM
1 activity record(s) imported
InChIKey
KUQHSJYMXQLNJM-ZDUSSCGKSA-N
SMILES
CCOC(=O)C[C@H](C)NC(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
Aliases
BDBM50264371 (preferred) (S)-ethyl 3-(2-(1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl)thiazole-4-carboxamido)butanoate (source_name) BDBM50264371 (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:BDBM50264371 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264371 Open - 10.1021/jm800128k PMID: 18821746
PubChem CID25181477 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C[C@H](C)NC(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050283/BDB050283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050283/BDB050283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050283/BDB050283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050283/BDB050283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050283/BDB050283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50264371 IC50 44000 nM Low DOI: 10.1021/jm800128k
PMID: 18821746 		1