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GW-2331

E3L001187
Internal ID: BDB001187
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001187/BDB001187.sdf
Basic Properties
Compound ID
E3L001187
Internal ID
BDB001187
Molecular formula
C27H36F2N2O4
Molecular weight
490.591000
Exact mass
490.264314
XLogP
6.6439
TPSA
78.8700
HBA / HBD
3 / 2
Rotatable bonds
14
Heavy atoms / rings
35 / 2
Activity summary
IC50 unknown 316.00000000 nM
3 activity record(s) imported
InChIKey
VGSJXSLGVQINOL-MHZLTWQESA-N
SMILES
CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
Aliases
BDBM28680 (preferred) GW-2331 (source_name) BDBM28680 (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:BDBM28680 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28680 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28680 Open - 10.1021/jm0496436 PMID: 15771468
PubChem CID657048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001187/BDB001187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001187/BDB001187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001187/BDB001187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001187/BDB001187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001187/BDB001187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28680 IC50 538 nM Moderate DOI: 10.1021/jm0496436
PMID: 15771468 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28680 IC50 316 nM Moderate DOI: 10.1021/jm0496436
PMID: 15771468 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28680 EC50 425 nM Moderate DOI: 10.1021/jm0496436
PMID: 15771468 		1