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Phenylpropanoic acid derivative, 31

E3L001832
Internal ID: BDB001832
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001832/BDB001832.sdf
Basic Properties
Compound ID
E3L001832
Internal ID
BDB001832
Molecular formula
C34H27NO3
Molecular weight
497.594000
Exact mass
497.199094
XLogP
7.3221
TPSA
63.3300
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 2800.00000000 nM
2 activity record(s) imported
InChIKey
PWCJRVHHEVIVSL-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2cccc(-c3ccccc3)c2)cc1
Aliases
BDBM34021 (preferred) Phenylpropanoic acid derivative, 31 (source_name) BDBM34021 (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:BDBM34021 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM34021 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34021 Open - 10.1016/j.bmc.2008.03.043; 10.1021/jm901108b PMID: 18394907; 19827831
PubChem CID10141609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2cccc(-c3ccccc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001832/BDB001832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001832/BDB001832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001832/BDB001832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001832/BDB001832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001832/BDB001832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM34021 EC50 2800 nM Low DOI: 10.1021/jm901108b
PMID: 19827831 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM34021 IC50 2800 nM Low DOI: 10.1016/j.bmc.2008.03.043
PMID: 18394907 		1