< Back to small molecule database

BDBM41406

E3L002098
Internal ID: BDB002098
Activity data available Local docking-ready structure
Dock with Q9HAU4 Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB002098/BDB002098.sdf
Basic Properties
Compound ID
E3L002098
Internal ID
BDB002098
Molecular formula
C24H22N4O4
Molecular weight
430.464000
Exact mass
430.164105
XLogP
3.4989
TPSA
91.2900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3000.00000000 nM
2 activity record(s) imported
InChIKey
WAEKOGFNYIJJNL-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)noc1-2
Aliases
BDBM41406 (preferred) N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-7-methoxy-4,5-dihydronaphtho[2,1-d]isoxazole-3-carboxamide (source_name) BDBM41406 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9HAU4 SMURF2
E3 ubiquitin-protein ligase SMURF2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM41406 medium
; target=E3 ubiquitin-protein ligase SMURF2
Q9HCE7 SMURF1;KIAA1625
E3 ubiquitin-protein ligase SMURF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM41406 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41406 Open - 10.1021/acs.jmedchem.3c00229 PMID: 37294287
PubChem CID3242723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)noc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002098/BDB002098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002098/BDB002098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002098/BDB002098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002098/BDB002098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002098/BDB002098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM41406 IC50 3000 nM Low DOI: 10.1021/acs.jmedchem.3c00229
PMID: 37294287 		1
E3 ubiquitin-protein ligase SMURF2
Q9HAU4
E3 ligase component 		BindingDB:BDBM41406 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00229
PMID: 37294287 		1