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BDBM50508112

E3L058315
Internal ID: BDB058315
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058315/BDB058315.sdf
Basic Properties
Compound ID
E3L058315
Internal ID
BDB058315
Molecular formula
C30H34N4O5
Molecular weight
530.625000
Exact mass
530.252920
XLogP
4.8735
TPSA
120.0800
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 440.00000000 nM
3 activity record(s) imported
InChIKey
AGTBDYUKVYUOHD-UHFFFAOYSA-N
SMILES
CCCCc1nc(C(C)C)c(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Aliases
BDBM50508112 (preferred) Ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate (source_name) BDBM50508112 (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:BDBM50508112 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50508112 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508112 Open - 10.1016/j.bmcl.2018.12.043 PMID: 30594432
PubChem CID137527725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(C(C)C)c(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058315/BDB058315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058315/BDB058315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058315/BDB058315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058315/BDB058315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058315/BDB058315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50508112 IC50 >80000 nM Low DOI: 10.1016/j.bmcl.2018.12.043
PMID: 30594432 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50508112 IC50 440 nM Moderate DOI: 10.1016/j.bmcl.2018.12.043
PMID: 30594432 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50508112 EC50 1730 nM Low DOI: 10.1016/j.bmcl.2018.12.043
PMID: 30594432 		1