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BDBM50546866

E3L060116
Internal ID: BDB060116
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060116/BDB060116.sdf
Basic Properties
Compound ID
E3L060116
Internal ID
BDB060116
Molecular formula
C28H22ClN3O3
Molecular weight
483.955000
Exact mass
483.134969
XLogP
7.0942
TPSA
91.1200
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
NAQQZPQMAFYASR-WAPUXUJFSA-N
SMILES
O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(/N=N\c2ccc(Cl)cc2)cc1)C(=O)O
Aliases
BDBM50546866 (preferred) BDBM50546866 (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:BDBM50546866 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546866 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 O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(/N=N\c2ccc(Cl)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060116/BDB060116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060116/BDB060116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060116/BDB060116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060116/BDB060116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060116/BDB060116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50546866 EC50 5000 nM Low DOI: 10.1021/acs.jmedchem.0c00654
PMID: 32886507 		1