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Lobeglitazone

E3L063261
Internal ID: BDB063261
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063261/BDB063261.sdf
Basic Properties
Compound ID
E3L063261
Internal ID
BDB063261
Molecular formula
C24H24N4O5S
Molecular weight
480.546000
Exact mass
480.146741
XLogP
3.6868
TPSA
102.8800
HBA / HBD
9 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 3.00000000 nM
3 activity record(s) imported
InChIKey
CHHXEZSCHQVSRE-UHFFFAOYSA-N
SMILES
COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1
Aliases
BDBM50615693 (preferred) Lobeglitazone (source_name) BDBM50615693 (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:BDBM50615693 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615693 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615693 Open - 10.7270/Q2Z03DDS PMID: 32339855
PubChem CID9826451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063261/BDB063261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063261/BDB063261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063261/BDB063261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063261/BDB063261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063261/BDB063261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50615693 EC50 20000 nM Low DOI: 10.7270/Q2Z03DDS
PMID: 32339855 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615693 IC50 18 nM High DOI: 10.7270/Q2Z03DDS
PMID: 32339855 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615693 EC50 3 nM Very high DOI: 10.7270/Q2Z03DDS
PMID: 32339855 		1