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BDBM50555357

E3L060500
Internal ID: BDB060500
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060500/BDB060500.sdf
Basic Properties
Compound ID
E3L060500
Internal ID
BDB060500
Molecular formula
C17H17ClIN5O2S
Molecular weight
517.780000
Exact mass
516.983621
XLogP
2.5336
TPSA
96.0900
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 1230.00000000 nM
2 activity record(s) imported
InChIKey
HEYKDSRQXAECCF-MBNYWOFBSA-N
SMILES
O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
Aliases
BDBM50555357 (preferred) (2S,3R,4S)-2-[[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol (source_name) BDBM50555357 (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:BDBM50555357 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50555357 Open - 10.1021/acs.jmedchem.0c01874 PMID: 33325691
PubChem CID52947020 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)CS[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060500/BDB060500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060500/BDB060500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060500/BDB060500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060500/BDB060500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060500/BDB060500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50555357 EC50 6850 nM Low DOI: 10.1021/acs.jmedchem.0c01874
PMID: 33325691 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50555357 Ki 1230 nM Low DOI: 10.1021/acs.jmedchem.0c01874
PMID: 33325691 		1