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BDBM50181902

E3L047755
Internal ID: BDB047755
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047755/BDB047755.sdf
Basic Properties
Compound ID
E3L047755
Internal ID
BDB047755
Molecular formula
C26H22FNO5
Molecular weight
447.462000
Exact mass
447.148201
XLogP
4.9439
TPSA
77.7600
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 116.00000000 nM
4 activity record(s) imported
InChIKey
ARANAEFVKLANAH-UHFFFAOYSA-N
SMILES
O=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21
Aliases
BDBM50181902 (preferred) 2-(6-(3-(4-(4-fluorobenzoyl)phenoxy)propoxy)-1H-indol-1-yl)acetic acid (source_name) BDBM50181902 (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:BDBM50181902 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50181902 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181902 Open - 10.1021/jm0510373; 10.1016/j.bmc.2012.04.005 PMID: 16451087; 22564380
PubChem CID11640895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047755/BDB047755.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047755/BDB047755.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047755/BDB047755.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047755/BDB047755.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047755/BDB047755.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50181902 IC50 116 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50181902 IC50 116 nM Moderate DOI: 10.1021/jm0510373
PMID: 16451087 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50181902 IC50 2072 nM Low DOI: 10.1021/jm0510373
PMID: 16451087 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50181902 IC50 2070 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1