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BDBM239114

E3L011640
Internal ID: BDB011640
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011640/BDB011640.sdf
Basic Properties
Compound ID
E3L011640
Internal ID
BDB011640
Molecular formula
C24H36N4O5
Molecular weight
460.575000
Exact mass
460.268570
XLogP
4.0501
TPSA
100.5200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 2500.00000000 nM
2 activity record(s) imported
InChIKey
VGPBTPMZOFDBDS-UHFFFAOYSA-N
SMILES
COC1CC(c2onc(C(=O)Nc3c(C)n(C)n(C4CCC4)c3=O)c2C)OC(C(C)(C)C)C1
Aliases
BDBM239114 (preferred) 5-(6-tert-butyl-4-methoxyoxan-2-yl)-N-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide (source_name) BDBM239114 (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:BDBM239114 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239114 Open - 10.7270/Q22V2F1F; 10.1021/acsmedchemlett.6b00326 PMID: 27774121
PubChem CID118511069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CC(c2onc(C(=O)Nc3c(C)n(C)n(C4CCC4)c3=O)c2C)OC(C(C)(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011640/BDB011640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011640/BDB011640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011640/BDB011640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011640/BDB011640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011640/BDB011640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239114 IC50 2500 nM Low DOI: 10.1021/acsmedchemlett.6b00326
PMID: 27774121 		1
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239114 IC50 2500 nM Low DOI: 10.7270/Q22V2F1F 1