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BDBM50315310

E3L052220
Internal ID: BDB052220
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052220/BDB052220.sdf
Basic Properties
Compound ID
E3L052220
Internal ID
BDB052220
Molecular formula
C31H32BrN3O4
Molecular weight
590.518000
Exact mass
589.157619
XLogP
5.8519
TPSA
79.0400
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
EC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
AYWYSNRRZSYRTP-NDEPHWFRSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)cc1Br
Aliases
BDBM50315310 (preferred) (S)-3-(3-bromo-4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)phenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (source_name) BDBM50315310 (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:BDBM50315310 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50315310 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315310 Open - 10.1016/j.bmcl.2010.02.071 PMID: 20299214
PubChem CID11512673 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(c3ccccc3)CC2)cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052220/BDB052220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052220/BDB052220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052220/BDB052220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052220/BDB052220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052220/BDB052220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50315310 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2010.02.071
PMID: 20299214 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50315310 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2010.02.071
PMID: 20299214 		1