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PPAR|A/|A modulator 1

E3L049347
Internal ID: BDB049347
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049347/BDB049347.sdf
Basic Properties
Compound ID
E3L049347
Internal ID
BDB049347
Molecular formula
C18H18ClIN6O3Se
Molecular weight
607.698000
Exact mass
607.933885
XLogP
1.1691
TPSA
125.1900
HBA / HBD
7 / 4
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 5310.00000000 nM
1 activity record(s) imported
InChIKey
JTDCLAWQNXCGLV-PFHKOEEOSA-N
SMILES
CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Aliases
BDBM50237779 (preferred) PPAR|A/|A modulator 1 (source_name) BDBM50237779 (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:BDBM50237779 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237779 Open - 10.1016/j.bmc.2019.115226 PMID: 31806266
PubChem CID137651751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049347/BDB049347.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049347/BDB049347.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049347/BDB049347.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049347/BDB049347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049347/BDB049347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50237779 EC50 5310 nM Low DOI: 10.1016/j.bmc.2019.115226
PMID: 31806266 		1