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BDBM238968

E3L011603
Internal ID: BDB011603
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011603/BDB011603.sdf
Basic Properties
Compound ID
E3L011603
Internal ID
BDB011603
Molecular formula
C23H27F3N6O3
Molecular weight
492.502000
Exact mass
492.209673
XLogP
4.1692
TPSA
95.9700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 890.00000000 nM
1 activity record(s) imported
InChIKey
NGQWUQYESZDKHI-UHFFFAOYSA-N
SMILES
COc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)c(C(F)(F)F)c1
Aliases
BDBM238968 (preferred) N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide (source_name) BDBM238968 (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:BDBM238968 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238968 Open - 10.7270/Q2PN94JM
PubChem CID118513288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)c(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011603/BDB011603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011603/BDB011603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011603/BDB011603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011603/BDB011603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011603/BDB011603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM238968 IC50 890 nM Moderate DOI: 10.7270/Q2PN94JM 1