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FK-614

E3L057456
Internal ID: BDB057456
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057456/BDB057456.sdf
Basic Properties
Compound ID
E3L057456
Internal ID
BDB057456
Molecular formula
C21H23Cl2N3O3S
Molecular weight
468.406000
Exact mass
467.083718
XLogP
4.9496
TPSA
81.0600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 163.00000000 nM
2 activity record(s) imported
InChIKey
UYGZODVVDUIDDQ-UHFFFAOYSA-N
SMILES
CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1
Aliases
BDBM50469398 (preferred) FK-614 (source_name) BDBM50469398 (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:BDBM50469398 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469398 Open - 10.1021/acs.jmedchem.8b01200 PMID: 30351933
PubChem CID9869229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057456/BDB057456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057456/BDB057456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057456/BDB057456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057456/BDB057456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057456/BDB057456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50469398 EC50 163 nM Moderate DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50469398 EC50 >500 nM Uncertain DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1