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BDBM238971

E3L011606
Internal ID: BDB011606
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011606/BDB011606.sdf
Basic Properties
Compound ID
E3L011606
Internal ID
BDB011606
Molecular formula
C21H25ClN6O2
Molecular weight
428.924000
Exact mass
428.172752
XLogP
3.7952
TPSA
86.7400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 8200.00000000 nM
1 activity record(s) imported
InChIKey
KSOXQHSQZWSLIA-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(Cl)cc1
Aliases
BDBM238971 (preferred) 1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide (source_name) BDBM238971 (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:BDBM238971 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238971 Open - 10.7270/Q2PN94JM
PubChem CID118513299 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(C3CCCCC3)c2=O)nnn1-c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011606/BDB011606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011606/BDB011606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011606/BDB011606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011606/BDB011606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011606/BDB011606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM238971 IC50 8200 nM Low DOI: 10.7270/Q2PN94JM 1