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BDBM50632644

E3L064436
Internal ID: BDB064436
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB064436/BDB064436.sdf
Basic Properties
Compound ID
E3L064436
Internal ID
BDB064436
Molecular formula
C18H17ClIN5O2
Molecular weight
497.724000
Exact mass
497.011550
XLogP
2.6042
TPSA
96.0900
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 4700.00000000 nM
1 activity record(s) imported
InChIKey
XQUITDSAALFRRH-LNSITVRQSA-N
SMILES
O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
Aliases
BDBM50632644 (preferred) (1S,2R,5S)-5-[[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]methyl]cyclopent-3-ene-1,2-diol (source_name) BDBM50632644 (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:BDBM50632644 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50632644 Open - 10.1021/acs.jmedchem.2c02071 PMID: 36967575
PubChem CID172440991 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)C=C[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064436/BDB064436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064436/BDB064436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064436/BDB064436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064436/BDB064436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064436/BDB064436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50632644 Ki 4700 nM Low DOI: 10.1021/acs.jmedchem.2c02071
PMID: 36967575 		1