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BDBM50200403

E3L048342
Internal ID: BDB048342
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048342/BDB048342.sdf
Basic Properties
Compound ID
E3L048342
Internal ID
BDB048342
Molecular formula
C29H35N3O3
Molecular weight
473.617000
Exact mass
473.267842
XLogP
5.9852
TPSA
75.5500
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 237.00000000 nM
2 activity record(s) imported
InChIKey
VAXBUDASTPYURF-DEOSSOPVSA-N
SMILES
Cc1cnc(-c2ccc(C(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
Aliases
BDBM50200403 (preferred) (S)-2-(5-(3-((2-(4-isopropylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50200403 (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:BDBM50200403 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200403 Open - 10.1016/j.bmcl.2006.11.025 PMID: 17157013
PubChem CID10367602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccc(C(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048342/BDB048342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048342/BDB048342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048342/BDB048342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048342/BDB048342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048342/BDB048342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200403 IC50 237 nM Moderate DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200403 EC50 990 nM Moderate DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1