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BDBM238969

E3L011604
Internal ID: BDB011604
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011604/BDB011604.sdf
Basic Properties
Compound ID
E3L011604
Internal ID
BDB011604
Molecular formula
C23H30N6O3
Molecular weight
438.532000
Exact mass
438.237939
XLogP
3.4589
TPSA
95.9700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
SMEJNAIKZQKEDP-UHFFFAOYSA-N
SMILES
COc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)cc1C
Aliases
BDBM238969 (preferred) N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide (source_name) BDBM238969 (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:BDBM238969 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238969 Open - 10.7270/Q2PN94JM
PubChem CID118513263 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)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011604/BDB011604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011604/BDB011604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011604/BDB011604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011604/BDB011604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011604/BDB011604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM238969 IC50 1200 nM Low DOI: 10.7270/Q2PN94JM 1