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BDBM50360750

E3L053931
Internal ID: BDB053931
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053931/BDB053931.sdf
Basic Properties
Compound ID
E3L053931
Internal ID
BDB053931
Molecular formula
C23H22N4O5S
Molecular weight
466.519000
Exact mass
466.131091
XLogP
4.1237
TPSA
125.6700
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 37.00000000 nM
2 activity record(s) imported
InChIKey
OMPGMGYGJYWYHN-KRWDZBQOSA-N
SMILES
Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
Aliases
BDBM50360750 (preferred) 3-[(3S)-3-[[4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid (source_name) BDBM50360750 (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:BDBM50360750 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50360750 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360750 Open - 10.1016/j.bmcl.2011.11.002 PMID: 22133631
PubChem CID57394351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053931/BDB053931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053931/BDB053931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053931/BDB053931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053931/BDB053931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053931/BDB053931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50360750 EC50 37 nM High DOI: 10.1016/j.bmcl.2011.11.002
PMID: 22133631 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50360750 EC50 >13000 nM Low DOI: 10.1016/j.bmcl.2011.11.002
PMID: 22133631 		1