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BDBM50545870

E3L060065
Internal ID: BDB060065
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060065/BDB060065.sdf
Basic Properties
Compound ID
E3L060065
Internal ID
BDB060065
Molecular formula
C22H19N3O5
Molecular weight
405.410000
Exact mass
405.132471
XLogP
4.0464
TPSA
95.7000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 231.00000000 nM
2 activity record(s) imported
InChIKey
VQMXJJRDXPPSEB-UHFFFAOYSA-N
SMILES
COc1cncc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
Aliases
BDBM50545870 (preferred) 3-[[6-[(5-Methoxy-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (source_name) BDBM50545870 (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:BDBM50545870 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50545870 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50545870 Open - 10.1021/acsmedchemlett.8b00645 PMID: 30891140
PubChem CID162652838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cncc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060065/BDB060065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060065/BDB060065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060065/BDB060065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060065/BDB060065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060065/BDB060065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50545870 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.8b00645
PMID: 30891140 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50545870 EC50 231 nM Moderate DOI: 10.1021/acsmedchemlett.8b00645
PMID: 30891140 		1