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BDBM50099492

E3L045727
Internal ID: BDB045727
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045727/BDB045727.sdf
Basic Properties
Compound ID
E3L045727
Internal ID
BDB045727
Molecular formula
C30H41N3O5S
Molecular weight
555.741000
Exact mass
555.276692
XLogP
7.6857
TPSA
112.7800
HBA / HBD
5 / 2
Rotatable bonds
13
Heavy atoms / rings
39 / 3
Activity summary
EC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
LRLDBAWAMQJEFB-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)cc1[N+](=O)[O-]
Aliases
BDBM50099492 (preferred) 2-(4-{2-[1-(4-Cyclohexyl-butyl)-3-(4-methyl-3-nitro-phenyl)-ureido]-ethyl}-phenylsulfanyl)-2-methyl-propionic acid (source_name) BDBM50099492 (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:BDBM50099492 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50099492 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099492 Open - 10.1016/s0960-894x(01)00188-3 PMID: 11354382
PubChem CID44274047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)cc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045727/BDB045727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045727/BDB045727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045727/BDB045727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045727/BDB045727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045727/BDB045727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50099492 EC50 20 nM High DOI: 10.1016/s0960-894x(01)00188-3
PMID: 11354382 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50099492 EC50 2000 nM Low DOI: 10.1016/s0960-894x(01)00188-3
PMID: 11354382 		1