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BDBM50175504

E3L047480
Internal ID: BDB047480
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047480/BDB047480.sdf
Basic Properties
Compound ID
E3L047480
Internal ID
BDB047480
Molecular formula
C27H28N2O4S
Molecular weight
476.598000
Exact mass
476.176978
XLogP
5.2725
TPSA
71.3600
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
Kd unknown 7500.00000000 nM
2 activity record(s) imported
InChIKey
MEXSIUKPEDTXMV-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OCCN(C)C2=Nc3ccccc3Sc3ccccc32)cc1)C(=O)O
Aliases
BDBM50175504 (preferred) 3-[4-[2-[Benzo[b][1,4]benzothiazepin-6-yl(methyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (source_name) BDBM50175504 (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:BDBM50175504 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50175504 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50175504 Open - 10.1021/jm058225d PMID: 16220969
PubChem CID44404189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(OCCN(C)C2=Nc3ccccc3Sc3ccccc32)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047480/BDB047480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047480/BDB047480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047480/BDB047480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047480/BDB047480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047480/BDB047480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50175504 Kd 7500 nM Low DOI: 10.1021/jm058225d
PMID: 16220969 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50175504 Kd 9800 nM Low DOI: 10.1021/jm058225d
PMID: 16220969 		1