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BDBM238966

E3L011601
Internal ID: BDB011601
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011601/BDB011601.sdf
Basic Properties
Compound ID
E3L011601
Internal ID
BDB011601
Molecular formula
C22H27ClN6O3
Molecular weight
458.950000
Exact mass
458.183316
XLogP
3.8038
TPSA
95.9700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 440.00000000 nM
1 activity record(s) imported
InChIKey
FODUFECSLYLXJO-UHFFFAOYSA-N
SMILES
COc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)c(Cl)c1
Aliases
BDBM238966 (preferred) 1-(2-Chloro-4-methoxyphenyl)-N-(2-cyclohexyl-1,5-di methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-5-methyl-1H-1,2,3-tri azole-4-carboxamide (source_name) BDBM238966 (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:BDBM238966 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238966 Open - 10.7270/Q2PN94JM
PubChem CID118513266 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(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011601/BDB011601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011601/BDB011601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011601/BDB011601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011601/BDB011601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011601/BDB011601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM238966 IC50 440 nM Moderate DOI: 10.7270/Q2PN94JM 1