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BDBM50151924

E3L046881
Internal ID: BDB046881
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046881/BDB046881.sdf
Basic Properties
Compound ID
E3L046881
Internal ID
BDB046881
Molecular formula
C26H5O4
Molecular weight
381.322000
Exact mass
381.018784
XLogP
3.5548
TPSA
66.1000
HBA / HBD
2 / 0
Rotatable bonds
9
Heavy atoms / rings
30 / 2
Activity summary
Ki unknown 700.00000000 nM
2 activity record(s) imported
InChIKey
OLWYGIARUPPXIS-UHFFFAOYSA-N
SMILES
[C]Oc1c([C][C]=C([C])[C])c([O])c(C([O])=O)c([C][C]c2ccccc2)c1[C][C]=C([C])[C]
Aliases
BDBM50151924 (preferred) BDBM50151924 (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:BDBM50151924 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50151924 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151924 Open - 10.1021/acs.jnatprod.5b00072 PMID: 26731300
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]Oc1c([C][C]=C([C])[C])c([O])c(C([O])=O)c([C][C]c2ccccc2)c1[C][C]=C([C])[C] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046881/BDB046881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046881/BDB046881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046881/BDB046881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046881/BDB046881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046881/BDB046881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50151924 Ki 9100 nM Low DOI: 10.1021/acs.jnatprod.5b00072
PMID: 26731300 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50151924 Ki 700 nM Moderate DOI: 10.1021/acs.jnatprod.5b00072
PMID: 26731300 		1