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Smurf1 modulator-1

E3L011641
Internal ID: BDB011641
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011641/BDB011641.sdf
Basic Properties
Compound ID
E3L011641
Internal ID
BDB011641
Molecular formula
C23H34N4O5
Molecular weight
446.548000
Exact mass
446.252920
XLogP
3.8041
TPSA
100.5200
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 180.00000000 nM
2 activity record(s) imported
InChIKey
LVDRKBFVIUBIBB-MGPUTAFESA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@@H]1OCC(C)(C)O[C@H]1C
Aliases
BDBM239115 (preferred) Smurf1 modulator-1 (source_name) BDBM239115 (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:BDBM239115 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239115 Open - 10.7270/Q22V2F1F; 10.7270/Q28054Q2
PubChem CID118511179 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)noc1[C@@H]1OCC(C)(C)O[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011641/BDB011641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011641/BDB011641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011641/BDB011641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011641/BDB011641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011641/BDB011641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239115 IC50 180 nM Moderate DOI: 10.7270/Q28054Q2 1
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239115 IC50 180 nM Moderate DOI: 10.7270/Q22V2F1F 1