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BDBM50261878

E3L050228
Internal ID: BDB050228
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050228/BDB050228.sdf
Basic Properties
Compound ID
E3L050228
Internal ID
BDB050228
Molecular formula
C23H25NO6S
Molecular weight
443.521000
Exact mass
443.140259
XLogP
4.6052
TPSA
91.0200
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 0.60000000 nM
2 activity record(s) imported
InChIKey
BNXZEPGDSQRTSS-LBEPJEHYSA-N
SMILES
Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)s1
Aliases
BDBM50261878 (preferred) BDBM50261878 (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:BDBM50261878 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50261878 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50261878 Open - 10.1016/j.bmc.2008.06.050 PMID: 18625559
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050228/BDB050228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050228/BDB050228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050228/BDB050228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050228/BDB050228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050228/BDB050228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50261878 EC50 0.6 nM Very high DOI: 10.1016/j.bmc.2008.06.050
PMID: 18625559 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50261878 EC50 20 nM High DOI: 10.1016/j.bmc.2008.06.050
PMID: 18625559 		1