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GW 2433

E3L001169
Internal ID: BDB001169
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001169/BDB001169.sdf
Basic Properties
Compound ID
E3L001169
Internal ID
BDB001169
Molecular formula
C28H28Cl3FN2O4
Molecular weight
581.899000
Exact mass
580.109869
XLogP
7.7373
TPSA
78.8700
HBA / HBD
3 / 2
Rotatable bonds
11
Heavy atoms / rings
38 / 3
Activity summary
EC50 unknown 170.00000000 nM
2 activity record(s) imported
InChIKey
YMWJDWJXIXITMD-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O
Aliases
BDBM28662 (preferred) GW 2433 (source_name) BDBM28662 (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:BDBM28662 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28662 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28662 Open - 10.1021/jm990554g PMID: 10691680
PubChem CID1517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001169/BDB001169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001169/BDB001169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001169/BDB001169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001169/BDB001169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001169/BDB001169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28662 EC50 170 nM Moderate DOI: 10.1021/jm990554g
PMID: 10691680 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28662 EC50 2500 nM Low DOI: 10.1021/jm990554g
PMID: 10691680 		1