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BDBM239093

E3L011619
Internal ID: BDB011619
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011619/BDB011619.sdf
Basic Properties
Compound ID
E3L011619
Internal ID
BDB011619
Molecular formula
C24H34N4O3
Molecular weight
426.561000
Exact mass
426.263091
XLogP
5.1426
TPSA
82.0600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 14.00000000 nM
2 activity record(s) imported
InChIKey
DGNFKQCNOKELPI-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCCCC1(C)C
Aliases
BDBM239093 (preferred) N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(6,6-dimethylcyclohexen-1-yl)-4-methyl-1,2-oxazole-3-carboxamide (source_name) BDBM239093 (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:BDBM239093 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239093 Open - 10.7270/Q22V2F1F; 10.7270/Q28054Q2
PubChem CID118511111 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)noc1C1=CCCCC1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011619/BDB011619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011619/BDB011619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011619/BDB011619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011619/BDB011619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011619/BDB011619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239093 IC50 14 nM High DOI: 10.7270/Q28054Q2 1
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239093 IC50 14 nM High DOI: 10.7270/Q22V2F1F 1