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L-796449

E3L045523
Internal ID: BDB045523
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045523/BDB045523.sdf
Basic Properties
Compound ID
E3L045523
Internal ID
BDB045523
Molecular formula
C28H27ClO4S
Molecular weight
495.040000
Exact mass
494.131858
XLogP
7.8940
TPSA
59.6700
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 4.10000000 nM
9 activity record(s) imported
InChIKey
KAPDPGZDHUCILF-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12
Aliases
BDBM50085040 (preferred) L-796449 (source_name) BDBM50085040 (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:BDBM50085040 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50085040 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50085040 Open - 10.1016/s0960-894x(03)00115-x; 10.1016/j.ejmech.2011.03.040; 10.1016/j.bmc.2012.04.005; 10.1021/jm990554g PMID: 12657263; 21482446; 22564380; 10691680
PubChem CID9891946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045523/BDB045523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045523/BDB045523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045523/BDB045523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045523/BDB045523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045523/BDB045523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50085040 IC50 54 nM High DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50085040 IC50 54 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50085040 EC50 18 nM High DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50085040 EC50 4.1 nM Very high DOI: 10.1021/jm990554g
PMID: 10691680 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085040 IC50 94 nM High DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085040 IC50 94 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085040 IC50 94 nM High DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085040 EC50 9 nM Very high DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085040 EC50 5.2 nM Very high DOI: 10.1021/jm990554g
PMID: 10691680 		1