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BDBM50450137

E3L056744
Internal ID: BDB056744
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056744/BDB056744.sdf
Basic Properties
Compound ID
E3L056744
Internal ID
BDB056744
Molecular formula
C21H16ClN3O4
Molecular weight
409.829000
Exact mass
409.082934
XLogP
4.6912
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 736.00000000 nM
2 activity record(s) imported
InChIKey
YWSJFUQEEQUFAT-UHFFFAOYSA-N
SMILES
Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(Cl)n3)cc21
Aliases
BDBM50450137 (preferred) 3-[[6-[(6-Chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (source_name) BDBM50450137 (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:BDBM50450137 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50450137 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450137 Open - 10.1016/j.bmc.2018.09.005 PMID: 30220602
PubChem CID145955603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(Cl)n3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056744/BDB056744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056744/BDB056744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056744/BDB056744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056744/BDB056744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056744/BDB056744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50450137 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2018.09.005
PMID: 30220602 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450137 EC50 736 nM Moderate DOI: 10.1016/j.bmc.2018.09.005
PMID: 30220602 		1