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BDBM239094

E3L011620
Internal ID: BDB011620
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011620/BDB011620.sdf
Basic Properties
Compound ID
E3L011620
Internal ID
BDB011620
Molecular formula
C24H34N4O3
Molecular weight
426.561000
Exact mass
426.263091
XLogP
5.1426
TPSA
82.0600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1.80000000 nM
3 activity record(s) imported
InChIKey
JIQMNVDEYFAWTD-UHFFFAOYSA-N
SMILES
CCC1CC=C(c2onc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)CC1
Aliases
BDBM239094 (preferred) N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4-ethylcyclohexen-1-yl)-4-methyl-1,2-oxazole-3-carboxamide (source_name) BDBM239094 (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:BDBM239094 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239094 Open - 10.7270/Q22V2F1F; 10.7270/Q28054Q2; 10.1021/acsmedchemlett.6b00326 PMID: 27774121
PubChem CID118511131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1CC=C(c2onc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011620/BDB011620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011620/BDB011620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011620/BDB011620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011620/BDB011620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011620/BDB011620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239094 IC50 1.8 nM Very high DOI: 10.7270/Q22V2F1F 1
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239094 IC50 1.8 nM Very high DOI: 10.7270/Q28054Q2 1
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239094 IC50 1.8 nM Very high DOI: 10.1021/acsmedchemlett.6b00326
PMID: 27774121 		1