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BDBM239138

E3L011664
Internal ID: BDB011664
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011664/BDB011664.sdf
Basic Properties
Compound ID
E3L011664
Internal ID
BDB011664
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 840.00000000 nM
1 activity record(s) imported
InChIKey
XDTHTVWRJCHZCK-KSFYIVLOSA-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
BDBM239138 (preferred) 5-[(2R,4R)-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) BDBM239138 (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:BDBM239138 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239138 Open - 10.7270/Q22V2F1F
PubChem CID118511078 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/BDB011664/BDB011664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011664/BDB011664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011664/BDB011664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011664/BDB011664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011664/BDB011664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239138 IC50 840 nM Moderate DOI: 10.7270/Q22V2F1F 1