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Phenylpropanoic acid derivative, 36

E3L001835
Internal ID: BDB001835
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001835/BDB001835.sdf
Basic Properties
Compound ID
E3L001835
Internal ID
BDB001835
Molecular formula
C22H23N3O2
Molecular weight
361.445000
Exact mass
361.179027
XLogP
3.9011
TPSA
58.3600
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 12000.00000000 nM
2 activity record(s) imported
InChIKey
NUFSAZSMSFQENI-YJJPMGAVSA-N
SMILES
CN(C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccn1
Aliases
BDBM34024 (preferred) Phenylpropanoic acid derivative, 36 (source_name) BDBM34024 (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:BDBM34024 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM34024 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34024 Open - 10.1016/j.bmc.2008.03.043; 10.1021/jm901108b PMID: 18394907; 19827831
PubChem CID44263420 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001835/BDB001835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001835/BDB001835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001835/BDB001835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001835/BDB001835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001835/BDB001835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM34024 EC50 29000 nM Low DOI: 10.1021/jm901108b
PMID: 19827831 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM34024 IC50 12000 nM Low DOI: 10.1016/j.bmc.2008.03.043
PMID: 18394907 		1