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Bms-309403

E3L048606
Internal ID: BDB048606
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048606/BDB048606.sdf
Basic Properties
Compound ID
E3L048606
Internal ID
BDB048606
Molecular formula
C31H26N2O3
Molecular weight
474.560000
Exact mass
474.194343
XLogP
6.8991
TPSA
64.3500
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
SJRVJRYZAQYCEE-UHFFFAOYSA-N
SMILES
CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
Aliases
BDBM50212873 (preferred) Bms-309403 (source_name) BDBM50212873 (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:BDBM50212873 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50212873 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50212873 Open - 10.1021/acs.jmedchem.2c01918 PMID: 37079895
PubChem CID16122583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048606/BDB048606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048606/BDB048606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048606/BDB048606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048606/BDB048606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048606/BDB048606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50212873 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01918
PMID: 37079895 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50212873 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01918
PMID: 37079895 		1