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BDBM50554671

E3L060495
Internal ID: BDB060495
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060495/BDB060495.sdf
Basic Properties
Compound ID
E3L060495
Internal ID
BDB060495
Molecular formula
C18H28N2O4
Molecular weight
336.432000
Exact mass
336.204907
XLogP
2.9055
TPSA
87.6600
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
24 / 1
Activity summary
Kd unknown 123.00000000 nM
2 activity record(s) imported
InChIKey
GUGHZGUQZCBZHP-INIZCTEOSA-N
SMILES
CCCCCCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)C)cc1
Aliases
BDBM50554671 (preferred) 4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide (source_name) BDBM50554671 (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:BDBM50554671 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554671 Open - 10.1021/acs.jmedchem.0c01555 PMID: 33142057
PubChem CID134179433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060495/BDB060495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060495/BDB060495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060495/BDB060495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060495/BDB060495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060495/BDB060495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50554671 EC50 1840 nM Low DOI: 10.1021/acs.jmedchem.0c01555
PMID: 33142057 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50554671 Kd 123 nM Moderate DOI: 10.1021/acs.jmedchem.0c01555
PMID: 33142057 		1