< Back to small molecule database

BDBM50622676

E3L063640
Internal ID: BDB063640
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB063640/BDB063640.sdf
Basic Properties
Compound ID
E3L063640
Internal ID
BDB063640
Molecular formula
C25H24N4O4
Molecular weight
444.491000
Exact mass
444.179755
XLogP
3.8890
TPSA
91.2900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
IMSNPWYMVNWRKM-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)noc1-2
Aliases
BDBM50622676 (preferred) N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-12-methoxy-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (source_name) BDBM50622676 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9HCE7 SMURF1;KIAA1625
E3 ubiquitin-protein ligase SMURF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622676 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622676 Open - 10.1021/acs.jmedchem.3c00229 PMID: 37294287
PubChem CID118514678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)CCCc1c(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/BDB063640/BDB063640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063640/BDB063640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063640/BDB063640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063640/BDB063640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063640/BDB063640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM50622676 IC50 400 nM Moderate DOI: 10.1021/acs.jmedchem.3c00229
PMID: 37294287 		1