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LJ-529

E3L047722
Internal ID: BDB047722
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047722/BDB047722.sdf
Basic Properties
Compound ID
E3L047722
Internal ID
BDB047722
Molecular formula
C18H18ClIN6O3S
Molecular weight
560.805000
Exact mass
559.989435
XLogP
1.7782
TPSA
125.1900
HBA / HBD
8 / 4
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 4.60000000 nM
2 activity record(s) imported
InChIKey
IRIUFVPPSHYZRM-PFHKOEEOSA-N
SMILES
CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Aliases
BDBM50180197 (preferred) LJ-529 (source_name) BDBM50180197 (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:BDBM50180197 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50180197 Open - 10.1021/acs.jmedchem.7b00805; 10.1016/j.bmc.2019.115226 PMID: 28799755; 31806266
PubChem CID11813713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@H]1S[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/BDB047722/BDB047722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047722/BDB047722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047722/BDB047722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047722/BDB047722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047722/BDB047722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50180197 EC50 4640 nM Low DOI: 10.1016/j.bmc.2019.115226
PMID: 31806266 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50180197 Ki 4.6 nM Very high DOI: 10.1021/acs.jmedchem.7b00805
PMID: 28799755 		1