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Smurf1-IN-1

E3L011610
Internal ID: BDB011610
Activity data available Local docking-ready structure
Dock with Q9HAU4 Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011610/BDB011610.sdf
Basic Properties
Compound ID
E3L011610
Internal ID
BDB011610
Molecular formula
C24H29ClN6O2
Molecular weight
468.989000
Exact mass
468.204052
XLogP
4.6726
TPSA
86.7400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 92.00000000 nM
3 activity record(s) imported
InChIKey
DJCHYTWZRDUVHQ-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(C2CC2)cc1Cl
Aliases
BDBM238975 (preferred) Smurf1-IN-1 (source_name) BDBM238975 (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:BDBM238975 medium
; target=E3 ubiquitin-protein ligase SMURF2
Q9HCE7 SMURF1;KIAA1625
E3 ubiquitin-protein ligase SMURF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM238975 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238975 Open - 10.1021/acs.jmedchem.3c00229; 10.7270/Q2PN94JM PMID: 37294287
PubChem CID118513267 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(C2CC2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011610/BDB011610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011610/BDB011610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011610/BDB011610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011610/BDB011610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011610/BDB011610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM238975 IC50 98 nM High DOI: 10.7270/Q2PN94JM 1
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM238975 IC50 92 nM High DOI: 10.7270/Q2PN94JM 1
E3 ubiquitin-protein ligase SMURF2
Q9HAU4
E3 ligase component 		BindingDB:BDBM238975 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.3c00229
PMID: 37294287 		1