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BDBM21815

E3L000500
Internal ID: BDB000500
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000500/BDB000500.sdf
Basic Properties
Compound ID
E3L000500
Internal ID
BDB000500
Molecular formula
C28H31NO6S
Molecular weight
509.624000
Exact mass
509.187209
XLogP
5.7421
TPSA
105.9500
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 27.00000000 nM
3 activity record(s) imported
InChIKey
LMHOCAPOMOVOTR-IBGZPJMESA-N
SMILES
CCCc1cc(-c2nc(CC(=O)O)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
Aliases
BDBM21815 (preferred) 2-[(1S)-5-(3-{4-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-propylphenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21815 (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:BDBM21815 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21815 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21815 Open - 10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem CID16110533 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(-c2nc(CC(=O)O)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000500/BDB000500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000500/BDB000500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000500/BDB000500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000500/BDB000500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000500/BDB000500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21815 EC50 403181 nM Low DOI: 10.1007/s00044-011-9599-z 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21815 EC50 2480 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21815 EC50 27 nM High DOI: 10.1021/jm061299k
PMID: 17274610 		1