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BDBM21811

E3L000496
Internal ID: BDB000496
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000496/BDB000496.sdf
Basic Properties
Compound ID
E3L000496
Internal ID
BDB000496
Molecular formula
C25H25NO6S
Molecular weight
467.543000
Exact mass
467.140259
XLogP
5.1691
TPSA
105.9500
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 10000.00000000 nM
3 activity record(s) imported
InChIKey
RLDHAABFWXUBDC-SFHVURJKSA-N
SMILES
Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C(=O)O
Aliases
BDBM21811 (preferred) 2-[4-(3-{[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy}propoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (source_name) BDBM21811 (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:BDBM21811 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21811 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21811 Open - 10.1007/s00044-011-9599-z; 10.1021/jm061299k PMID: 17274610
PubChem CID10434749 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(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000496/BDB000496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000496/BDB000496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000496/BDB000496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000496/BDB000496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000496/BDB000496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21811 EC50 10000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21811 EC50 100000 nM Low DOI: 10.1007/s00044-011-9599-z 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21811 EC50 3235940 nM Low DOI: 10.1007/s00044-011-9599-z 1