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Unii-W6E59kdd9D

E3L045897
Internal ID: BDB045897
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045897/BDB045897.sdf
Basic Properties
Compound ID
E3L045897
Internal ID
BDB045897
Molecular formula
C24H28N2O4
Molecular weight
408.498000
Exact mass
408.204907
XLogP
4.2668
TPSA
84.5900
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
Ki unknown 52.00000000 nM
6 activity record(s) imported
InChIKey
RDGUFKZGMLPVHL-QFIPXVFZSA-N
SMILES
CCCN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
Aliases
BDBM50106960 (preferred) Unii-W6E59kdd9D (source_name) BDBM50106960 (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:BDBM50106960 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50106960 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106960 Open - 10.1016/s0960-894x(01)00649-7; 10.1007/s00044-011-9818-7 PMID: 11720854
PubChem CID9822722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045897/BDB045897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045897/BDB045897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045897/BDB045897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045897/BDB045897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045897/BDB045897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50106960 EC50 830 nM Moderate DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50106960 EC50 832 nM Moderate DOI: 10.1007/s00044-011-9818-7 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50106960 Ki 72 nM High DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106960 EC50 240 nM Moderate DOI: 10.1007/s00044-011-9818-7 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106960 EC50 240 nM Moderate DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106960 Ki 52 nM High DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1