< Back to small molecule database

Zafirlukast

E3L043570
Internal ID: BDB043570
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB043570/BDB043570.sdf
Basic Properties
Compound ID
E3L043570
Internal ID
BDB043570
Molecular formula
C31H33N3O6S
Molecular weight
575.687000
Exact mass
575.209007
XLogP
5.6959
TPSA
115.7300
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 2440.00000000 nM
2 activity record(s) imported
InChIKey
YEEZWCHGZNKEEK-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
Aliases
BDBM50009073 (preferred) Zafirlukast (source_name) BDBM50009073 (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:BDBM50009073 medium
; target=Peroxisome proliferator-activated receptor gamma
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50009073 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009073 Open - 10.1021/acs.jmedchem.8b00458; 10.7270/Q2B85DBT PMID: 29878767; 32668381
PubChem CID5717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043570/BDB043570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043570/BDB043570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043570/BDB043570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043570/BDB043570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043570/BDB043570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50009073 IC50 5870 nM Low DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50009073 EC50 2440 nM Low DOI: 10.1021/acs.jmedchem.8b00458
PMID: 29878767 		1