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BDBM50555362

E3L060505
Internal ID: BDB060505
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060505/BDB060505.sdf
Basic Properties
Compound ID
E3L060505
Internal ID
BDB060505
Molecular formula
C17H17BrClN5O3
Molecular weight
454.712000
Exact mass
453.020329
XLogP
1.9749
TPSA
105.3200
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 3600.00000000 nM
2 activity record(s) imported
InChIKey
IWVKHQXTSJJJBY-MBNYWOFBSA-N
SMILES
O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
Aliases
BDBM50555362 (preferred) (2S,3R,4R)-2-[[6-[(3-bromophenyl)methylamino]-2-chloropurin-9-yl]methyl]oxolane-3,4-diol (source_name) BDBM50555362 (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:BDBM50555362 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50555362 Open - 10.1021/acs.jmedchem.0c01874; 10.1021/acs.jmedchem.2c02071 PMID: 33325691; 36967575
PubChem CID162650065 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(Br)c3)nc(Cl)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060505/BDB060505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060505/BDB060505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060505/BDB060505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060505/BDB060505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060505/BDB060505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50555362 Ki 3600 nM Low DOI: 10.1021/acs.jmedchem.2c02071
PMID: 36967575 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50555362 Ki 9550 nM Low DOI: 10.1021/acs.jmedchem.0c01874
PMID: 33325691 		1