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BDBM50361289

E3L053992
Internal ID: BDB053992
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053992/BDB053992.sdf
Basic Properties
Compound ID
E3L053992
Internal ID
BDB053992
Molecular formula
C30H4N2O5
Molecular weight
472.371000
Exact mass
472.012021
XLogP
1.6344
TPSA
92.5400
HBA / HBD
5 / 0
Rotatable bonds
11
Heavy atoms / rings
37 / 3
Activity summary
EC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
SCOSJNWFMHSDBK-MHZLTWQESA-N
SMILES
[C][C]([C])[C][C]/[C]=[C]/c1nc([C][C]Oc2ccc3c(c2)[C]N(C(=O)/[C]=[C]/[C]=C([C])[C])[C@H](C([O])=O)[C]3)c([C])o1
Aliases
BDBM50361289 (preferred) BDBM50361289 (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:BDBM50361289 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50361289 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361289 Open - 10.1016/j.bmc.2011.11.035 PMID: 22197396
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C]([C])[C][C]/[C]=[C]/c1nc([C][C]Oc2ccc3c(c2)[C]N(C(=O)/[C]=[C]/[C]=C([C])[C])[C@H](C([O])=O)[C]3)c([C])o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053992/BDB053992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053992/BDB053992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053992/BDB053992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053992/BDB053992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053992/BDB053992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50361289 EC50 100 nM High DOI: 10.1016/j.bmc.2011.11.035
PMID: 22197396 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361289 EC50 30 nM High DOI: 10.1016/j.bmc.2011.11.035
PMID: 22197396 		1