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BDBM50545891

E3L060086
Internal ID: BDB060086
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060086/BDB060086.sdf
Basic Properties
Compound ID
E3L060086
Internal ID
BDB060086
Molecular formula
C26H27N3O5
Molecular weight
461.518000
Exact mass
461.195071
XLogP
5.4434
TPSA
95.7000
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 32.00000000 nM
2 activity record(s) imported
InChIKey
RZDIFGAERNRCIQ-UHFFFAOYSA-N
SMILES
CCCOc1cc(Oc2ccc(C)nc2C)cc2c1nc(COc1cccc(C(=O)O)c1)n2C
Aliases
BDBM50545891 (preferred) 3-[[6-[(2,6-Dimethyl-3-pyridinyl)oxy]-1-methyl-4-propoxybenzimidazol-2-yl]methoxy]benzoic acid (source_name) BDBM50545891 (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:BDBM50545891 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50545891 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50545891 Open - 10.1021/acsmedchemlett.8b00645 PMID: 30891140
PubChem CID162661270 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc(Oc2ccc(C)nc2C)cc2c1nc(COc1cccc(C(=O)O)c1)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060086/BDB060086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060086/BDB060086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060086/BDB060086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060086/BDB060086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060086/BDB060086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50545891 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.8b00645
PMID: 30891140 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50545891 EC50 32 nM High DOI: 10.1021/acsmedchemlett.8b00645
PMID: 30891140 		1