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BDBM50546858

E3L060108
Internal ID: BDB060108
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060108/BDB060108.sdf
Basic Properties
Compound ID
E3L060108
Internal ID
BDB060108
Molecular formula
C23H19N3O2S
Molecular weight
401.491000
Exact mass
401.119798
XLogP
5.9715
TPSA
70.8900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 900.00000000 nM
3 activity record(s) imported
InChIKey
OHQAGSOPRWRIQH-QPLCGJKRSA-N
SMILES
Cc1ccccc1-c1ccc(/N=N\c2ccc(CC3SC(=O)NC3=O)cc2)cc1
Aliases
BDBM50546858 (preferred) BDBM50546858 (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:BDBM50546858 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546858 Open - 10.1021/acs.jmedchem.0c00654 PMID: 32886507
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1-c1ccc(/N=N\c2ccc(CC3SC(=O)NC3=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060108/BDB060108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060108/BDB060108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060108/BDB060108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060108/BDB060108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060108/BDB060108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50546858 EC50 6400 nM Low DOI: 10.1021/acs.jmedchem.0c00654
PMID: 32886507 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50546858 EC50 900 nM Moderate DOI: 10.1021/acs.jmedchem.0c00654
PMID: 32886507 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50546858 Kd 9300 nM Low DOI: 10.1021/acs.jmedchem.0c00654
PMID: 32886507 		1