< Back to small molecule database

BDBM50200419

E3L048358
Internal ID: BDB048358
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048358/BDB048358.sdf
Basic Properties
Compound ID
E3L048358
Internal ID
BDB048358
Molecular formula
C26H28ClN3O3
Molecular weight
465.981000
Exact mass
465.181919
XLogP
5.5152
TPSA
75.5500
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 1130.00000000 nM
1 activity record(s) imported
InChIKey
FOAUKKBPDSSNHX-FQEVSTJZSA-N
SMILES
Cc1cnc(-c2ccc(Cl)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
Aliases
BDBM50200419 (preferred) (S)-2-(5-(3-((2-(4-chlorophenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50200419 (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:BDBM50200419 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200419 Open - 10.1016/j.bmcl.2006.11.025 PMID: 17157013
PubChem CID44439716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccc(Cl)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/BDB048358/BDB048358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048358/BDB048358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048358/BDB048358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048358/BDB048358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048358/BDB048358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200419 EC50 1130 nM Low DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1