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L-783483

E3L046188
Internal ID: BDB046188
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046188/BDB046188.sdf
Basic Properties
Compound ID
E3L046188
Internal ID
BDB046188
Molecular formula
C22H21ClF3NO4S
Molecular weight
487.927000
Exact mass
487.083191
XLogP
6.6408
TPSA
72.5600
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 23.00000000 nM
11 activity record(s) imported
InChIKey
TZBRFAASYWFUGK-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50126018 (preferred) L-783483 (source_name) BDBM50126018 (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:BDBM50126018 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50126018 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50126018 Open - 10.1016/s0960-894x(03)00115-x; 10.1016/j.bmcl.2006.02.050; 10.1016/j.ejmech.2011.03.040; 10.1016/j.bmc.2012.04.005 PMID: 12657263; 16529931; 21482446; 22564380
PubChem CID9935197 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(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046188/BDB046188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046188/BDB046188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046188/BDB046188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046188/BDB046188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046188/BDB046188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126018 IC50 280 nM Moderate DOI: 10.1016/j.bmcl.2006.02.050
PMID: 16529931 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126018 IC50 280 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126018 IC50 310 nM Moderate DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126018 EC50 125 nM Moderate DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126018 IC50 140 nM Moderate DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126018 IC50 140 nM Moderate DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126018 IC50 195 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126018 IC50 195 nM Moderate DOI: 10.1016/j.bmcl.2006.02.050
PMID: 16529931 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126018 EC50 23 nM High DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1