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BDBM50622678

E3L063642
Internal ID: BDB063642
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB063642/BDB063642.sdf
Basic Properties
Compound ID
E3L063642
Internal ID
BDB063642
Molecular formula
C24H23FN4O4
Molecular weight
450.470000
Exact mass
450.170333
XLogP
4.1563
TPSA
91.2900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
PUEGOUZDMYDGCG-UHFFFAOYSA-N
SMILES
COc1ccc(-c2onc(C(=O)Nc3c(C)n(C)n(-c4ccccc4F)c3=O)c2C)c(C)c1
Aliases
BDBM50622678 (preferred) N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-(4-methoxy-2-methylphenyl)-4-methyl-1,2-oxazole-3-carboxamide (source_name) BDBM50622678 (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:BDBM50622678 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622678 Open - 10.1021/acs.jmedchem.3c00229 PMID: 37294287
PubChem CID118514750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2onc(C(=O)Nc3c(C)n(C)n(-c4ccccc4F)c3=O)c2C)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063642/BDB063642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063642/BDB063642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063642/BDB063642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063642/BDB063642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063642/BDB063642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM50622678 IC50 180 nM Moderate DOI: 10.1021/acs.jmedchem.3c00229
PMID: 37294287 		1