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BDBM50200410

E3L048349
Internal ID: BDB048349
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048349/BDB048349.sdf
Basic Properties
Compound ID
E3L048349
Internal ID
BDB048349
Molecular formula
C30H37N3O3
Molecular weight
487.644000
Exact mass
487.283492
XLogP
6.1593
TPSA
75.5500
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 641.00000000 nM
1 activity record(s) imported
InChIKey
YYSQBOCFMKFZAV-QHCPKHFHSA-N
SMILES
Cc1cnc(-c2ccc(C(C)(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
Aliases
BDBM50200410 (preferred) (S)-2-(5-(3-((2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50200410 (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:BDBM50200410 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200410 Open - 10.1016/j.bmcl.2006.11.025 PMID: 17157013
PubChem CID10390756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccc(C(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/BDB048349/BDB048349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048349/BDB048349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048349/BDB048349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048349/BDB048349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048349/BDB048349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200410 EC50 641 nM Moderate DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1