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BDBM50545898

E3L060093
Internal ID: BDB060093
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060093/BDB060093.sdf
Basic Properties
Compound ID
E3L060093
Internal ID
BDB060093
Molecular formula
C24H23N3O6
Molecular weight
449.463000
Exact mass
449.158685
XLogP
4.4451
TPSA
104.9300
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 58.00000000 nM
2 activity record(s) imported
InChIKey
HKQNTFVDFCBUDF-UHFFFAOYSA-N
SMILES
CCOc1cc(Oc2ccnc(OC)c2)cc2c1nc(COc1cccc(C(=O)O)c1)n2C
Aliases
BDBM50545898 (preferred) 3-[[4-Ethoxy-6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (source_name) BDBM50545898 (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:BDBM50545898 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50545898 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50545898 Open - 10.1021/acsmedchemlett.8b00645 PMID: 30891140
PubChem CID162653116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(Oc2ccnc(OC)c2)cc2c1nc(COc1cccc(C(=O)O)c1)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060093/BDB060093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060093/BDB060093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060093/BDB060093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060093/BDB060093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060093/BDB060093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50545898 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.8b00645
PMID: 30891140 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50545898 EC50 58 nM High DOI: 10.1021/acsmedchemlett.8b00645
PMID: 30891140 		1