< Back to small molecule database

BDBM50109559

E3L045960
Internal ID: BDB045960
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045960/BDB045960.sdf
Basic Properties
Compound ID
E3L045960
Internal ID
BDB045960
Molecular formula
C26H26N2O4S
Molecular weight
462.571000
Exact mass
462.161328
XLogP
4.9303
TPSA
80.1500
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 7500.00000000 nM
2 activity record(s) imported
InChIKey
HVDSIJKSGFPIAE-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OCCNC2=Nc3ccccc3Sc3ccccc32)cc1)C(=O)O
Aliases
BDBM50109559 (preferred) 3-(4-[2-(Dibenzo[b,f]-1,4-thiazepin-11-ylamino)-ethoxy]-phenyl)-2-ethoxy-propionic acid (source_name) BDBM50109559 (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:BDBM50109559 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50109559 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109559 Open - 10.1021/jm010964g PMID: 11831892
PubChem CID135444763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(OCCNC2=Nc3ccccc3Sc3ccccc32)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045960/BDB045960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045960/BDB045960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045960/BDB045960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045960/BDB045960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045960/BDB045960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109559 EC50 7500 nM Low DOI: 10.1021/jm010964g
PMID: 11831892 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109559 EC50 9800 nM Low DOI: 10.1021/jm010964g
PMID: 11831892 		1