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BDBM50215729

E3L048730
Internal ID: BDB048730
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048730/BDB048730.sdf
Basic Properties
Compound ID
E3L048730
Internal ID
BDB048730
Molecular formula
C22H22N4O5
Molecular weight
422.441000
Exact mass
422.159020
XLogP
3.0499
TPSA
115.0400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 720.00000000 nM
1 activity record(s) imported
InChIKey
KXPPRGXPVQBOIO-UHFFFAOYSA-N
SMILES
COc1cc(C2NC(=O)N=C(C)C2C(=O)O)ccc1OCCn1ccc2cccnc21
Aliases
BDBM50215729 (preferred) 4-(4-(2-(1H-pyrrolo[2,3-b]pyridin-1-yl)ethoxy)-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (source_name) BDBM50215729 (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:BDBM50215729 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215729 Open - 10.1016/j.bmcl.2007.05.081 PMID: 17574414
PubChem CID91935994 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)ccc1OCCn1ccc2cccnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048730/BDB048730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048730/BDB048730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048730/BDB048730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048730/BDB048730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048730/BDB048730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50215729 IC50 720 nM Moderate DOI: 10.1016/j.bmcl.2007.05.081
PMID: 17574414 		1