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BDBM50214974

E3L048719
Internal ID: BDB048719
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048719/BDB048719.sdf
Basic Properties
Compound ID
E3L048719
Internal ID
BDB048719
Molecular formula
C16H15ClIN5O2S
Molecular weight
503.753000
Exact mass
502.967971
XLogP
2.6636
TPSA
96.0900
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 3.40000000 nM
2 activity record(s) imported
InChIKey
QMJFSSNSVVHFPD-IXPVHAAZSA-N
SMILES
O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
Aliases
BDBM50214974 (preferred) (2R,3R,4S)-2-(6-(3-iodobenzylamino)-2-chloro-9H-purin-9-yl)-tetrahydrothiophene-3,4-diol (source_name) BDBM50214974 (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:BDBM50214974 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214974 Open - 10.1021/acs.jmedchem.7b00805; 10.1021/acs.jmedchem.0c01874 PMID: 28799755; 33325691
PubChem CID16220189 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]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048719/BDB048719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048719/BDB048719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048719/BDB048719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048719/BDB048719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048719/BDB048719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214974 Ki 3.4 nM Very high DOI: 10.1021/acs.jmedchem.7b00805
PMID: 28799755 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214974 Ki 3330 nM Low DOI: 10.1021/acs.jmedchem.0c01874
PMID: 33325691 		1