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BDBM239130

E3L011656
Internal ID: BDB011656
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011656/BDB011656.sdf
Basic Properties
Compound ID
E3L011656
Internal ID
BDB011656
Molecular formula
C22H30N4O4
Molecular weight
414.506000
Exact mass
414.226705
XLogP
3.9568
TPSA
91.2900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 490.00000000 nM
2 activity record(s) imported
InChIKey
MXLPXKIENJVXBU-UHFFFAOYSA-N
SMILES
CC1=CCC(c2onc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)OC1
Aliases
BDBM239130 (preferred) N-(2-cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-4-methyl-5-(5-methyl-3,6-dihydro-2H-pyran-2-yl)isoxazole-3-carboxamide (source_name) BDBM239130 (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:BDBM239130 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239130 Open - 10.7270/Q22V2F1F; 10.7270/Q28054Q2
PubChem CID118511055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=CCC(c2onc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011656/BDB011656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011656/BDB011656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011656/BDB011656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011656/BDB011656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011656/BDB011656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239130 IC50 490 nM Moderate DOI: 10.7270/Q22V2F1F 1
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239130 IC50 490 nM Moderate DOI: 10.7270/Q28054Q2 1