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LY-2881835

E3L048315
Internal ID: BDB048315
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048315/BDB048315.sdf
Basic Properties
Compound ID
E3L048315
Internal ID
BDB048315
Molecular formula
C33H33NO3
Molecular weight
491.631000
Exact mass
491.246044
XLogP
6.4078
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
FHRWHNJJQGSCQC-LJAQVGFWSA-N
SMILES
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1
Aliases
BDBM50200369 (preferred) LY-2881835 (source_name) BDBM50200369 (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:BDBM50200369 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200369 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200369 Open - 10.1021/acs.jmedchem.6b00892 PMID: 27749056
PubChem CID51049992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048315/BDB048315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048315/BDB048315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048315/BDB048315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048315/BDB048315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048315/BDB048315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200369 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.6b00892
PMID: 27749056 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50200369 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.6b00892
PMID: 27749056 		1