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BDBM50362968

E3L054062
Internal ID: BDB054062
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054062/BDB054062.sdf
Basic Properties
Compound ID
E3L054062
Internal ID
BDB054062
Molecular formula
C25H17ClN4O5
Molecular weight
488.887000
Exact mass
488.088747
XLogP
4.3211
TPSA
111.8500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 49.00000000 nM
3 activity record(s) imported
InChIKey
GYOWFRRPKLKMDS-RUZDIDTESA-N
SMILES
C[C@]1(c2cccc(Cn3c(=O)n(-c4noc5cc(Cl)ccc45)c4ccccc43)c2)OC(O)=NC1=O
Aliases
BDBM50362968 (preferred) (5R)-5-[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxobenzimidazol-1-yl]methyl]phenyl]-5-methyl-1,3-oxazolidine-2,4-dione (source_name) BDBM50362968 (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:BDBM50362968 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50362968 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50362968 Open - 10.1021/jm201061j PMID: 22070604
PubChem CID11698802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(c2cccc(Cn3c(=O)n(-c4noc5cc(Cl)ccc45)c4ccccc43)c2)OC(O)=NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054062/BDB054062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054062/BDB054062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054062/BDB054062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054062/BDB054062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054062/BDB054062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50362968 IC50 >50000 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362968 IC50 49 nM High DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362968 EC50 102 nM Moderate DOI: 10.1021/jm201061j
PMID: 22070604 		1