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Phenylpropanoic acid derivative, 60

E3L001844
Internal ID: BDB001844
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001844/BDB001844.sdf
Basic Properties
Compound ID
E3L001844
Internal ID
BDB001844
Molecular formula
C23H26N2O2
Molecular weight
362.473000
Exact mass
362.199428
XLogP
4.4255
TPSA
45.4700
HBA / HBD
2 / 1
Rotatable bonds
9
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 11000.00000000 nM
2 activity record(s) imported
InChIKey
MDNLTAZSVNZLIV-QFIPXVFZSA-N
SMILES
CN(CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1
Aliases
BDBM34033 (preferred) Phenylpropanoic acid derivative, 60 (source_name) BDBM34033 (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:BDBM34033 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM34033 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34033 Open - 10.1016/j.bmc.2008.03.043; 10.1021/jm901108b PMID: 18394907; 19827831
PubChem CID44263425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001844/BDB001844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001844/BDB001844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001844/BDB001844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001844/BDB001844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001844/BDB001844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM34033 EC50 >100000 nM Low DOI: 10.1021/jm901108b
PMID: 19827831 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM34033 IC50 11000 nM Low DOI: 10.1016/j.bmc.2008.03.043
PMID: 18394907 		1