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BDBM238974

E3L011609
Internal ID: BDB011609
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011609/BDB011609.sdf
Basic Properties
Compound ID
E3L011609
Internal ID
BDB011609
Molecular formula
C22H17ClF4N6O3
Molecular weight
524.862000
Exact mass
524.098679
XLogP
4.3169
TPSA
95.9700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 4400.00000000 nM
1 activity record(s) imported
InChIKey
JMXMZZABLCOWIP-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(OC(F)(F)F)cc1Cl
Aliases
BDBM238974 (preferred) 1-(2-Chloro-4-(trifluoromethoxy)phenyl)-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) BDBM238974 (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:BDBM238974 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238974 Open - 10.7270/Q2PN94JM
PubChem CID118513277 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(OC(F)(F)F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011609/BDB011609.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011609/BDB011609.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011609/BDB011609.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011609/BDB011609.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011609/BDB011609.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM238974 IC50 4400 nM Low DOI: 10.7270/Q2PN94JM 1