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BDBM239120

E3L011646
Internal ID: BDB011646
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011646/BDB011646.sdf
Basic Properties
Compound ID
E3L011646
Internal ID
BDB011646
Molecular formula
C23H34N4O5
Molecular weight
446.548000
Exact mass
446.252920
XLogP
4.0092
TPSA
100.5200
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 74.00000000 nM
1 activity record(s) imported
InChIKey
XDTHTVWRJCHZCK-ZHRRBRCNSA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@H]1OC[C@H](C(C)(C)C)O1
Aliases
BDBM239120 (preferred) 5-[(2S,4S)-4-tert-butyl-1,3-dioxolan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide (source_name) BDBM239120 (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:BDBM239120 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239120 Open - 10.7270/Q22V2F1F
PubChem CID118511166 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)noc1[C@H]1OC[C@H](C(C)(C)C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011646/BDB011646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011646/BDB011646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011646/BDB011646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011646/BDB011646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011646/BDB011646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239120 IC50 74 nM High DOI: 10.7270/Q22V2F1F 1