< Back to small molecule database

BDBM50594422

E3L062159
Internal ID: BDB062159
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062159/BDB062159.sdf
Basic Properties
Compound ID
E3L062159
Internal ID
BDB062159
Molecular formula
C17H17ClIN5O3
Molecular weight
501.712000
Exact mass
501.006465
XLogP
1.8170
TPSA
105.3200
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
YNJLPUNKRNXONY-SCRDCRAPSA-N
SMILES
O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
Aliases
BDBM50594422 (preferred) (2R,3S,4S)-2-[[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]methyl]oxolane-3,4-diol (source_name) BDBM50594422 (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:BDBM50594422 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594422 Open - 10.7270/Q24F1VRX PMID: 35859875
PubChem CID168295764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062159/BDB062159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062159/BDB062159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062159/BDB062159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062159/BDB062159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062159/BDB062159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50594422 Ki 2700 nM Low DOI: 10.7270/Q24F1VRX
PMID: 35859875 		1