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US10308614, Example 6

E3L017416
Internal ID: BDB017416
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB017416/BDB017416.sdf
Basic Properties
Compound ID
E3L017416
Internal ID
BDB017416
Molecular formula
C16H20N4O
Molecular weight
284.363000
Exact mass
284.163711
XLogP
2.8102
TPSA
75.2700
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
EC50 > 20000.00000000 nM
2 activity record(s) imported
InChIKey
KXXHZDPNIIOTSH-NSHDSACASA-N
SMILES
C[C@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N
Aliases
BDBM394405 (preferred) US10308614, Example 6 (source_name) BDBM394405 (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:BDBM394405 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM394405 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM394405 Open - 10.1021/acs.jmedchem.3c01149 PMID: 37702400
PubChem CID137029398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017416/BDB017416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017416/BDB017416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017416/BDB017416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017416/BDB017416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017416/BDB017416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM394405 EC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.3c01149
PMID: 37702400 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM394405 EC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.3c01149
PMID: 37702400 		1