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BDBM50004752

E3L043250
Internal ID: BDB043250
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB043250/BDB043250.sdf
Basic Properties
Compound ID
E3L043250
Internal ID
BDB043250
Molecular formula
C33H35N3O5S
Molecular weight
585.726000
Exact mass
585.229742
XLogP
4.5707
TPSA
103.2000
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
42 / 5
Activity summary
EC50 unknown 1.30000000 nM
4 activity record(s) imported
InChIKey
ITGQHRHQJCHLSA-XIFFEERXSA-N
SMILES
Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
Aliases
BDBM50004752 (preferred) (2S)-2-(2-benzoylphenyl)-2-hydroxy-3-[4-[2-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (source_name) BDBM50004752 (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:BDBM50004752 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50004752 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004752 Open - 10.1007/s00044-012-0003-4
PubChem CID76312720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043250/BDB043250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043250/BDB043250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043250/BDB043250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043250/BDB043250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043250/BDB043250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50004752 EC50 6456 nM Low DOI: 10.1007/s00044-012-0003-4 2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50004752 EC50 1.3 nM Very high DOI: 10.1007/s00044-012-0003-4 2 source records