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BDBM50099488

E3L045723
Internal ID: BDB045723
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045723/BDB045723.sdf
Basic Properties
Compound ID
E3L045723
Internal ID
BDB045723
Molecular formula
C30H39N3O3S
Molecular weight
521.727000
Exact mass
521.271213
XLogP
7.3408
TPSA
93.4300
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
37 / 3
Activity summary
EC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
VETZYZSDTFDNPF-UHFFFAOYSA-N
SMILES
CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)Nc2cccc(C#N)c2)cc1)C(=O)O
Aliases
BDBM50099488 (preferred) 2-(4-{2-[3-(3-Cyano-phenyl)-1-(4-cyclohexyl-butyl)-ureido]-ethyl}-phenylsulfanyl)-2-methyl-propionic acid (source_name) BDBM50099488 (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:BDBM50099488 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50099488 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099488 Open - 10.1016/s0960-894x(01)00188-3 PMID: 11354382
PubChem CID44274044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)Nc2cccc(C#N)c2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045723/BDB045723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045723/BDB045723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045723/BDB045723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045723/BDB045723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045723/BDB045723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50099488 EC50 9 nM Very high DOI: 10.1016/s0960-894x(01)00188-3
PMID: 11354382 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50099488 EC50 1000 nM Moderate DOI: 10.1016/s0960-894x(01)00188-3
PMID: 11354382 		1