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Phenylpropanoic acid derivative, 17a

E3L001720
Internal ID: BDB001720
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001720/BDB001720.sdf
Basic Properties
Compound ID
E3L001720
Internal ID
BDB001720
Molecular formula
C26H25NO3S
Molecular weight
431.557000
Exact mass
431.155515
XLogP
6.2977
TPSA
63.3300
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 676.00000000 nM
2 activity record(s) imported
InChIKey
QGGKTJRXTNLFPW-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccsc2)cc1
Aliases
BDBM33285 (preferred) Phenylpropanoic acid derivative, 17a (source_name) BDBM33285 (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:BDBM33285 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM33285 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33285 Open - 10.1016/j.bmc.2009.09.001 PMID: 19783444
PubChem CID44246273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccsc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001720/BDB001720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001720/BDB001720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001720/BDB001720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001720/BDB001720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001720/BDB001720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM33285 IC50 676 nM Moderate DOI: 10.1016/j.bmc.2009.09.001
PMID: 19783444 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM33285 IC50 1600 nM Low DOI: 10.1016/j.bmc.2009.09.001
PMID: 19783444 		1