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BDBM50555360

E3L060503
Internal ID: BDB060503
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060503/BDB060503.sdf
Basic Properties
Compound ID
E3L060503
Internal ID
BDB060503
Molecular formula
C20H20IN5O2S
Molecular weight
521.384000
Exact mass
521.038244
XLogP
2.2516
TPSA
96.0900
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 7300.00000000 nM
1 activity record(s) imported
InChIKey
XKSUSBQIYJJDGC-RVKKMQEKSA-N
SMILES
CC#Cc1nc(NCc2cccc(I)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1
Aliases
BDBM50555360 (preferred) (2S,3R,4S)-2-[[6-[(3-iodophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol (source_name) BDBM50555360 (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:BDBM50555360 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50555360 Open - 10.1021/acs.jmedchem.0c01874 PMID: 33325691
PubChem CID162645078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#Cc1nc(NCc2cccc(I)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060503/BDB060503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060503/BDB060503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060503/BDB060503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060503/BDB060503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060503/BDB060503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50555360 Ki 7300 nM Low DOI: 10.1021/acs.jmedchem.0c01874
PMID: 33325691 		1