< Back to small molecule database

BDBM50099490

E3L045725
Internal ID: BDB045725
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045725/BDB045725.sdf
Basic Properties
Compound ID
E3L045725
Internal ID
BDB045725
Molecular formula
C35H38N2O4S
Molecular weight
582.766000
Exact mass
582.255229
XLogP
7.9452
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 4
Activity summary
EC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
KYTZUDSIEJIRJM-UHFFFAOYSA-N
SMILES
COc1ccc(C)cc1NC(=O)N(CCc1ccc(SC(C)(C)C(=O)O)cc1)CCc1ccc(-c2ccccc2)cc1
Aliases
BDBM50099490 (preferred) 2-(4-{2-[1-(2-Biphenyl-4-yl-ethyl)-3-(2-methoxy-5-methyl-phenyl)-ureido]-ethyl}-phenylsulfanyl)-2-methyl-propionic acid (source_name) BDBM50099490 (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:BDBM50099490 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50099490 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099490 Open - 10.1016/s0960-894x(01)00188-3 PMID: 11354382
PubChem CID44273875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1NC(=O)N(CCc1ccc(SC(C)(C)C(=O)O)cc1)CCc1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045725/BDB045725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045725/BDB045725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045725/BDB045725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045725/BDB045725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045725/BDB045725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50099490 EC50 100 nM High DOI: 10.1016/s0960-894x(01)00188-3
PMID: 11354382 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50099490 EC50 10000 nM Low DOI: 10.1016/s0960-894x(01)00188-3
PMID: 11354382 		1