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BDBM50622674

E3L063638
Internal ID: BDB063638
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB063638/BDB063638.sdf
Basic Properties
Compound ID
E3L063638
Internal ID
BDB063638
Molecular formula
C22H20N4O4
Molecular weight
404.426000
Exact mass
404.148455
XLogP
3.4003
TPSA
91.2900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JWNVLOGNDHFCRH-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1
Aliases
BDBM50622674 (preferred) N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-(4-methoxyphenyl)isoxazole-3-carboxamide (source_name) BDBM50622674 (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:BDBM50622674 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622674 Open - 10.1021/acs.jmedchem.3c00229 PMID: 37294287
PubChem CID15988675 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063638/BDB063638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063638/BDB063638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063638/BDB063638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063638/BDB063638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063638/BDB063638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM50622674 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00229
PMID: 37294287 		1