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BDBM21795

E3L000480
Internal ID: BDB000480
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000480/BDB000480.sdf
Basic Properties
Compound ID
E3L000480
Internal ID
BDB000480
Molecular formula
C25H27NO4S
Molecular weight
437.561000
Exact mass
437.166079
XLogP
5.7793
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 280.00000000 nM
4 activity record(s) imported
InChIKey
KZAIHPRSXFXXNU-FQEVSTJZSA-N
SMILES
Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C
Aliases
BDBM21795 (preferred) 2-[(1S)-5-{3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21795 (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:BDBM21795 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21795 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21795 Open - 10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem CID10003213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000480/BDB000480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000480/BDB000480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000480/BDB000480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000480/BDB000480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000480/BDB000480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21795 EC50 800018 nM Low DOI: 10.1007/s00044-011-9599-z 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21795 EC50 1250 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21795 EC50 280 nM Moderate DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21795 EC50 3630780 nM Low DOI: 10.1007/s00044-011-9599-z 1