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BDBM50181910

E3L047763
Internal ID: BDB047763
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047763/BDB047763.sdf
Basic Properties
Compound ID
E3L047763
Internal ID
BDB047763
Molecular formula
C29H28FNO5
Molecular weight
489.543000
Exact mass
489.195151
XLogP
5.8964
TPSA
77.7600
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1047.00000000 nM
4 activity record(s) imported
InChIKey
CHUOXAKJPAYADI-UHFFFAOYSA-N
SMILES
CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2ccn(CC(=O)O)c2c1
Aliases
BDBM50181910 (preferred) 2-(6-(3-(4-(4-fluorobenzoyl)-2-propylphenoxy)propoxy)-1H-indol-1-yl)acetic acid (source_name) BDBM50181910 (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:BDBM50181910 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50181910 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181910 Open - 10.1021/jm0510373; 10.1016/j.bmc.2012.04.005 PMID: 16451087; 22564380
PubChem CID11306364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2ccn(CC(=O)O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047763/BDB047763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047763/BDB047763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047763/BDB047763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047763/BDB047763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047763/BDB047763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50181910 IC50 1047 nM Low DOI: 10.1021/jm0510373
PMID: 16451087 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50181910 IC50 1047 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50181910 IC50 1287 nM Low DOI: 10.1021/jm0510373
PMID: 16451087 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50181910 IC50 1288 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1