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BDBM50216967

E3L048784
Internal ID: BDB048784
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048784/BDB048784.sdf
Basic Properties
Compound ID
E3L048784
Internal ID
BDB048784
Molecular formula
C30H30N2O3
Molecular weight
466.581000
Exact mass
466.225643
XLogP
6.1885
TPSA
64.3500
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 309.00000000 nM
2 activity record(s) imported
InChIKey
MXVRETICWXXRDS-VWLOTQADSA-N
SMILES
Cc1c(CCOc2ccc3c(c2)CC[C@H]3CC(=O)O)nc(-c2ccc(-c3ccccc3)cc2)n1C
Aliases
BDBM50216967 (preferred) {(S)-5-[2-(2-biphenyl-4-yl-1,5-dimethyl-1H-imidazol-4-yl)-ethoxy]-indan-1-yl}-acetic acid (source_name) BDBM50216967 (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:BDBM50216967 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50216967 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50216967 Open - 10.1016/j.bmcl.2007.03.057 PMID: 17601734
PubChem CID44442464 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(CCOc2ccc3c(c2)CC[C@H]3CC(=O)O)nc(-c2ccc(-c3ccccc3)cc2)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048784/BDB048784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048784/BDB048784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048784/BDB048784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048784/BDB048784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048784/BDB048784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50216967 EC50 10000 nM Low DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50216967 EC50 309 nM Moderate DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1