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BDBM50554670

E3L060494
Internal ID: BDB060494
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060494/BDB060494.sdf
Basic Properties
Compound ID
E3L060494
Internal ID
BDB060494
Molecular formula
C18H27NO4
Molecular weight
321.417000
Exact mass
321.194008
XLogP
3.4847
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
23 / 1
Activity summary
Kd unknown 94.00000000 nM
2 activity record(s) imported
InChIKey
ICRSRJPPVADSGE-INIZCTEOSA-N
SMILES
CCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
Aliases
BDBM50554670 (preferred) (2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid (source_name) BDBM50554670 (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:BDBM50554670 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554670 Open - 10.1021/acs.jmedchem.0c01555 PMID: 33142057
PubChem CID134179072 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)O)C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060494/BDB060494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060494/BDB060494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060494/BDB060494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060494/BDB060494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060494/BDB060494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50554670 EC50 1940 nM Low DOI: 10.1021/acs.jmedchem.0c01555
PMID: 33142057 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50554670 Kd 94 nM High DOI: 10.1021/acs.jmedchem.0c01555
PMID: 33142057 		1