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BDBM21804

E3L000489
Internal ID: BDB000489
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000489/BDB000489.sdf
Basic Properties
Compound ID
E3L000489
Internal ID
BDB000489
Molecular formula
C27H29NO6S
Molecular weight
495.597000
Exact mass
495.171559
XLogP
5.4961
TPSA
87.1100
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 181.00000000 nM
4 activity record(s) imported
InChIKey
NEKYUSPFTJAEJF-SFHVURJKSA-N
SMILES
COc1cc(-c2nc3c(s2)CCCO3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
Aliases
BDBM21804 (preferred) 2-[(1S)-5-[3-(2-methoxy-4-{5H,6H,7H-pyrano[2,3-d][1,3]thiazol-2-yl}phenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21804 (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:BDBM21804 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21804 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21804 Open - 10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem CID16110524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc3c(s2)CCCO3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000489/BDB000489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000489/BDB000489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000489/BDB000489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000489/BDB000489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000489/BDB000489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21804 EC50 3048600 nM Low DOI: 10.1007/s00044-011-9599-z 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21804 EC50 328 nM Moderate DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21804 EC50 181 nM Moderate DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21804 EC50 5623410 nM Low DOI: 10.1007/s00044-011-9599-z 1