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BDBM50572140

E3L060945
Internal ID: BDB060945
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060945/BDB060945.sdf
Basic Properties
Compound ID
E3L060945
Internal ID
BDB060945
Molecular formula
C13H19N5O
Molecular weight
261.329000
Exact mass
261.158960
XLogP
1.4910
TPSA
103.3600
HBA / HBD
3 / 4
Rotatable bonds
4
Heavy atoms / rings
19 / 1
Activity summary
IC50 unknown 180000.00000000 nM
1 activity record(s) imported
InChIKey
GEVFDYOKUQZCAJ-LICLKQGHSA-N
SMILES
C/C(CC(=O)Nc1ccc(C)cc1C)=N\NC(=N)N
Aliases
BDBM50572140 (preferred) 3-((Amino(imino)methyl)hydrazono)-N-(2,4-dimethylphenyl)butanamide (source_name) BDBM50572140 (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:BDBM50572140 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572140 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID9571299 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(CC(=O)Nc1ccc(C)cc1C)=N\NC(=N)N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060945/BDB060945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060945/BDB060945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060945/BDB060945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060945/BDB060945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060945/BDB060945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572140 IC50 180000 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1