< Back to small molecule database

BDBM50215728

E3L048729
Internal ID: BDB048729
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048729/BDB048729.sdf
Basic Properties
Compound ID
E3L048729
Internal ID
BDB048729
Molecular formula
C27H25N3O5
Molecular weight
471.513000
Exact mass
471.179421
XLogP
4.8081
TPSA
102.1500
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 820.00000000 nM
1 activity record(s) imported
InChIKey
JUIFUQDVLAHWHY-UHFFFAOYSA-N
SMILES
COc1cc(C2NC(=O)N=C(C)C2C(=O)O)ccc1OCCn1c2ccccc2c2ccccc21
Aliases
BDBM50215728 (preferred) 4-(4-(2-(9H-carbazol-9-yl)ethoxy)-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (source_name) BDBM50215728 (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:BDBM50215728 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215728 Open - 10.1016/j.bmcl.2007.05.081 PMID: 17574414
PubChem CID91935993 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)ccc1OCCn1c2ccccc2c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048729/BDB048729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048729/BDB048729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048729/BDB048729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048729/BDB048729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048729/BDB048729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50215728 IC50 820 nM Moderate DOI: 10.1016/j.bmcl.2007.05.081
PMID: 17574414 		1