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BDBM50153594

E3L046938
Internal ID: BDB046938
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046938/BDB046938.sdf
Basic Properties
Compound ID
E3L046938
Internal ID
BDB046938
Molecular formula
C28H39N5O2
Molecular weight
477.653000
Exact mass
477.310375
XLogP
4.9701
TPSA
80.1200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
EC50 > 20000.00000000 nM
2 activity record(s) imported
InChIKey
NRAQMBSBKYAKMR-SHNULKBRSA-N
SMILES
CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C1
Aliases
BDBM50153594 (preferred) (3r,4r)-4-[4-Cyclopropyl-5-[3-(2-Methylpropyl)cyclobutyl]-1,2,4-Triazol-3-Yl]-N-(2,4-Dimethylphenyl)-1-Ethanoyl-Pyrrolidine-3-Carboxamide (source_name) BDBM50153594 (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:BDBM50153594 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50153594 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153594 Open - 10.1021/acsmedchemlett.5b00253 PMID: 26819660
PubChem CID121345502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046938/BDB046938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046938/BDB046938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046938/BDB046938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046938/BDB046938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046938/BDB046938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50153594 EC50 >20000 nM Low DOI: 10.1021/acsmedchemlett.5b00253
PMID: 26819660 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50153594 EC50 >20000 nM Low DOI: 10.1021/acsmedchemlett.5b00253
PMID: 26819660 		1