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BDBM50215725

E3L048726
Internal ID: BDB048726
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048726/BDB048726.sdf
Basic Properties
Compound ID
E3L048726
Internal ID
BDB048726
Molecular formula
C24H23N3O5
Molecular weight
433.464000
Exact mass
433.163771
XLogP
3.9270
TPSA
110.1100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 760.00000000 nM
1 activity record(s) imported
InChIKey
DEXUEAINHVVMAR-UHFFFAOYSA-N
SMILES
CC1=NC(=O)NC(c2ccc(OCCOc3cc(C)nc4ccccc34)cc2)C1C(=O)O
Aliases
BDBM50215725 (preferred) 6-Methyl-4-(4-(2-(2-methylquinolin-4-yloxy)ethoxy)phenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (source_name) BDBM50215725 (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:BDBM50215725 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215725 Open - 10.1016/j.bmcl.2007.05.081 PMID: 17574414
PubChem CID91935990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NC(=O)NC(c2ccc(OCCOc3cc(C)nc4ccccc34)cc2)C1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048726/BDB048726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048726/BDB048726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048726/BDB048726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048726/BDB048726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048726/BDB048726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50215725 IC50 760 nM Moderate DOI: 10.1016/j.bmcl.2007.05.081
PMID: 17574414 		1