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BDBM21776

E3L000461
Internal ID: BDB000461
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000461/BDB000461.sdf
Basic Properties
Compound ID
E3L000461
Internal ID
BDB000461
Molecular formula
C22H22ClN3O4
Molecular weight
427.888000
Exact mass
427.129884
XLogP
4.2731
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 6850.00000000 nM
4 activity record(s) imported
InChIKey
SUBFPLVLQKUFIF-INIZCTEOSA-N
SMILES
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-n4cnnc4)cc3Cl)ccc21
Aliases
BDBM21776 (preferred) 2-[(1S)-5-{3-[2-chloro-4-(4H-1,2,4-triazol-4-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21776 (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:BDBM21776 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21776 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21776 Open - 10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem CID16110429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-n4cnnc4)cc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000461/BDB000461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000461/BDB000461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000461/BDB000461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000461/BDB000461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000461/BDB000461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21776 EC50 6850 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21776 EC50 145982 nM Low DOI: 10.1007/s00044-011-9599-z 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21776 EC50 8700 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21776 EC50 117490 nM Low DOI: 10.1007/s00044-011-9599-z 1