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BDBM50099489

E3L045724
Internal ID: BDB045724
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045724/BDB045724.sdf
Basic Properties
Compound ID
E3L045724
Internal ID
BDB045724
Molecular formula
C30H42N2O4S
Molecular weight
526.743000
Exact mass
526.286529
XLogP
7.4777
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
13
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 1.90000000 nM
3 activity record(s) imported
InChIKey
HTSVLIQAAVXDEU-UHFFFAOYSA-N
SMILES
COc1ccccc1NC(=O)N(CCCCC1CCCCC1)CCc1ccc(SC(C)(C)C(=O)O)cc1
Aliases
BDBM50099489 (preferred) 2-(4-{2-[1-(4-Cyclohexyl-butyl)-3-(2-methoxy-phenyl)-ureido]-ethyl}-phenylsulfanyl)-2-methyl-propionic acid (source_name) BDBM50099489 (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:BDBM50099489 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50099489 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099489 Open - 10.1016/s0960-894x(01)00188-3; 10.1016/j.bmcl.2012.08.010 PMID: 11354382; 22939697
PubChem CID44273944 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1NC(=O)N(CCCCC1CCCCC1)CCc1ccc(SC(C)(C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045724/BDB045724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045724/BDB045724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045724/BDB045724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045724/BDB045724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045724/BDB045724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50099489 IC50 1.9 nM Very high DOI: 10.1016/j.bmcl.2012.08.010
PMID: 22939697 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50099489 EC50 5 nM Very high DOI: 10.1016/s0960-894x(01)00188-3
PMID: 11354382 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50099489 EC50 320 nM Moderate DOI: 10.1016/s0960-894x(01)00188-3
PMID: 11354382 		1