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BDBM50200401

E3L048340
Internal ID: BDB048340
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048340/BDB048340.sdf
Basic Properties
Compound ID
E3L048340
Internal ID
BDB048340
Molecular formula
C27H31N3O3
Molecular weight
445.563000
Exact mass
445.236542
XLogP
5.1702
TPSA
75.5500
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 4390.00000000 nM
1 activity record(s) imported
InChIKey
GLYPZQJNVATZPQ-NRFANRHFSA-N
SMILES
Cc1cccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)c1
Aliases
BDBM50200401 (preferred) 2-((S)-5-(3-(methyl(5-methyl-2-m-tolylpyrimidin-4-yl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50200401 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200401 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200401 Open - 10.1016/j.bmcl.2006.11.025 PMID: 17157013
PubChem CID44439718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048340/BDB048340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048340/BDB048340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048340/BDB048340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048340/BDB048340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048340/BDB048340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200401 EC50 4390 nM Low DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1