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BDBM50315311

E3L052221
Internal ID: BDB052221
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052221/BDB052221.sdf
Basic Properties
Compound ID
E3L052221
Internal ID
BDB052221
Molecular formula
C31H32N4O8S
Molecular weight
620.684000
Exact mass
620.194085
XLogP
4.1819
TPSA
156.3200
HBA / HBD
9 / 1
Rotatable bonds
12
Heavy atoms / rings
44 / 5
Activity summary
EC50 unknown 1450.00000000 nM
2 activity record(s) imported
InChIKey
ICDLMVIOEWJHKJ-NDEPHWFRSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
Aliases
BDBM50315311 (preferred) (S)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)phenyl)-2-(4-(2-nitrophenylsulfonyl)piperazin-1-yl)propanoic acid (source_name) BDBM50315311 (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:BDBM50315311 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50315311 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315311 Open - 10.1016/j.bmcl.2010.02.071 PMID: 20299214
PubChem CID11635845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052221/BDB052221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052221/BDB052221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052221/BDB052221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052221/BDB052221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052221/BDB052221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50315311 EC50 1450 nM Low DOI: 10.1016/j.bmcl.2010.02.071
PMID: 20299214 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50315311 EC50 2160 nM Low DOI: 10.1016/j.bmcl.2010.02.071
PMID: 20299214 		1