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BDBM50537147

E3L059795
Internal ID: BDB059795
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059795/BDB059795.sdf
Basic Properties
Compound ID
E3L059795
Internal ID
BDB059795
Molecular formula
C26H29Cl2N3O5
Molecular weight
534.440000
Exact mass
533.148426
XLogP
7.0796
TPSA
118.4600
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
EC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
DGQSIRLZPGLPLS-HNNXBMFYSA-N
SMILES
CC(C)(C)Cc1cc(-c2onc([C@@H](CCC(=O)O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C2CC2)no1
Aliases
BDBM50537147 (preferred) (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid (source_name) BDBM50537147 (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:BDBM50537147 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50537147 Open - 10.1021/acs.jmedchem.8b01567 PMID: 30776227
PubChem CID121333528 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)Cc1cc(-c2onc([C@@H](CCC(=O)O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C2CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059795/BDB059795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059795/BDB059795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059795/BDB059795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059795/BDB059795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059795/BDB059795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50537147 EC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b01567
PMID: 30776227 		1