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BDBM50215732

E3L048733
Internal ID: BDB048733
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048733/BDB048733.sdf
Basic Properties
Compound ID
E3L048733
Internal ID
BDB048733
Molecular formula
C25H25N3O6
Molecular weight
463.490000
Exact mass
463.174336
XLogP
3.9356
TPSA
119.3400
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
OPRTUTUVEMXUMG-UHFFFAOYSA-N
SMILES
COc1cc(C2NC(=O)N=C(C)C2C(=O)O)ccc1OCCOc1cccc2ccc(C)nc12
Aliases
BDBM50215732 (preferred) 4-(3-Methoxy-4-(2-(2-methylquinolin-8-yloxy)ethoxy)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (source_name) BDBM50215732 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50215732 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215732 Open - 10.1016/j.bmcl.2007.05.081 PMID: 17574414
PubChem CID91935997 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C2NC(=O)N=C(C)C2C(=O)O)ccc1OCCOc1cccc2ccc(C)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048733/BDB048733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048733/BDB048733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048733/BDB048733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048733/BDB048733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048733/BDB048733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50215732 IC50 800 nM Moderate DOI: 10.1016/j.bmcl.2007.05.081
PMID: 17574414 		1