< Back to small molecule database

BDBM238972

E3L011607
Internal ID: BDB011607
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011607/BDB011607.sdf
Basic Properties
Compound ID
E3L011607
Internal ID
BDB011607
Molecular formula
C21H17Cl2FN6O2
Molecular weight
475.311000
Exact mass
474.077407
XLogP
4.0717
TPSA
86.7400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 5800.00000000 nM
1 activity record(s) imported
InChIKey
MOKGJPFJPBCJGY-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(Cl)cc1Cl
Aliases
BDBM238972 (preferred) 1-(2,4-Dichlorophenyl)-N-(2-(2-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide (source_name) BDBM238972 (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:BDBM238972 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238972 Open - 10.7270/Q2PN94JM
PubChem CID118513298 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(-c3ccccc3F)c2=O)nnn1-c1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011607/BDB011607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011607/BDB011607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011607/BDB011607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011607/BDB011607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011607/BDB011607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM238972 IC50 5800 nM Low DOI: 10.7270/Q2PN94JM 1