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BDBM21805

E3L000490
Internal ID: BDB000490
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000490/BDB000490.sdf
Basic Properties
Compound ID
E3L000490
Internal ID
BDB000490
Molecular formula
C28H27NO5S
Molecular weight
489.593000
Exact mass
489.160994
XLogP
6.3243
TPSA
77.8800
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 214.00000000 nM
4 activity record(s) imported
InChIKey
UBZORZBZKNRJFC-IBGZPJMESA-N
SMILES
COc1cc(-c2nc3ccccc3s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
Aliases
BDBM21805 (preferred) 2-[(1S)-5-{3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21805 (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:BDBM21805 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21805 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21805 Open - 10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem CID10005763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc3ccccc3s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000490/BDB000490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000490/BDB000490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000490/BDB000490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000490/BDB000490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000490/BDB000490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21805 EC50 526 nM Moderate DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21805 EC50 1901080 nM Low DOI: 10.1007/s00044-011-9599-z 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21805 EC50 214 nM Moderate DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21805 EC50 4677350 nM Low DOI: 10.1007/s00044-011-9599-z 1