< Back to small molecule database

BDBM50200411

E3L048350
Internal ID: BDB048350
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048350/BDB048350.sdf
Basic Properties
Compound ID
E3L048350
Internal ID
BDB048350
Molecular formula
C28H33N3O3
Molecular weight
459.590000
Exact mass
459.252192
XLogP
5.4242
TPSA
75.5500
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 175.00000000 nM
2 activity record(s) imported
InChIKey
CEZQCSLTMJJXSS-QHCPKHFHSA-N
SMILES
CCc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
Aliases
BDBM50200411 (preferred) ((1S)-5-{3-[[2-(4-ethylphenyl)-5-methyl-4-pyrimidinyl](methyl)amino]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50200411 (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:BDBM50200411 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200411 Open - 10.1016/j.bmcl.2006.11.025 PMID: 17157013
PubChem CID10411897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048350/BDB048350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048350/BDB048350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048350/BDB048350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048350/BDB048350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048350/BDB048350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200411 IC50 175 nM Moderate DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200411 EC50 200 nM Moderate DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1