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BDBM50215722

E3L048723
Internal ID: BDB048723
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048723/BDB048723.sdf
Basic Properties
Compound ID
E3L048723
Internal ID
BDB048723
Molecular formula
C22H22N4O4
Molecular weight
406.442000
Exact mass
406.164105
XLogP
3.4314
TPSA
105.8100
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
XOWRIJBFLKXLRJ-UHFFFAOYSA-N
SMILES
CC1=NC(=O)NC(c2ccc(OCCCn3ccc4cccnc43)cc2)C1C(=O)O
Aliases
BDBM50215722 (preferred) 4-(4-(3-(1H-pyrrolo[2,3-b]pyridin-1-yl)propoxy)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (source_name) BDBM50215722 (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:BDBM50215722 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215722 Open - 10.1016/j.bmcl.2007.05.081 PMID: 17574414
PubChem CID91935987 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NC(=O)NC(c2ccc(OCCCn3ccc4cccnc43)cc2)C1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048723/BDB048723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048723/BDB048723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048723/BDB048723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048723/BDB048723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048723/BDB048723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50215722 IC50 750 nM Moderate DOI: 10.1016/j.bmcl.2007.05.081
PMID: 17574414 		1