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BDBM50633124

E3L064441
Internal ID: BDB064441
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB064441/BDB064441.sdf
Basic Properties
Compound ID
E3L064441
Internal ID
BDB064441
Molecular formula
C14H11NO4
Molecular weight
257.245000
Exact mass
257.068808
XLogP
1.9449
TPSA
80.4000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
Ki unknown 12900.00000000 nM
1 activity record(s) imported
InChIKey
ZSBPEMYSEGRXDP-NSCUHMNNSA-N
SMILES
Cc1cc(O)c(C(=O)/C=C/c2ccncc2)c(=O)o1
Aliases
BDBM50633124 (preferred) 4-hydroxy-6-methyl-3-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]-2H-pyran-2-one (source_name) BDBM50633124 (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:BDBM50633124 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50633124 Open - 10.1016/j.ejmech.2022.114927 PMID: 36379105
PubChem CID135548564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(O)c(C(=O)/C=C/c2ccncc2)c(=O)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064441/BDB064441.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064441/BDB064441.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064441/BDB064441.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064441/BDB064441.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064441/BDB064441.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50633124 Ki 12900 nM Low DOI: 10.1016/j.ejmech.2022.114927
PMID: 36379105 		1