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US10195181, Example 14

E3L014356
Internal ID: BDB014356
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB014356/BDB014356.sdf
Basic Properties
Compound ID
E3L014356
Internal ID
BDB014356
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
1 activity record(s) imported
InChIKey
VGPBTPMZOFDBDS-KSZLIROESA-N
SMILES
CO[C@@H]1C[C@@H](C(C)(C)C)O[C@@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCC4)c3=O)c2C)C1
Aliases
BDBM331987 (preferred) US10195181, Example 14 (source_name) BDBM331987 (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:BDBM331987 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM331987 Open - 10.7270/Q28054Q2
PubChem CID118511178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H]1C[C@@H](C(C)(C)C)O[C@@H](c2onc(C(=O)Nc3c(C)n(C)n(C4CCC4)c3=O)c2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014356/BDB014356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014356/BDB014356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014356/BDB014356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014356/BDB014356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014356/BDB014356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM331987 IC50 2500 nM Low DOI: 10.7270/Q28054Q2 1