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US10195181, Example 13b

E3L014355
Internal ID: BDB014355
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB014355/BDB014355.sdf
Basic Properties
Compound ID
E3L014355
Internal ID
BDB014355
Molecular formula
C27H44N4O4
Molecular weight
488.673000
Exact mass
488.336256
XLogP
5.1091
TPSA
80.0700
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 640.00000000 nM
2 activity record(s) imported
InChIKey
JQATZKIUVQXNHA-LYIIJDOLSA-N
SMILES
CO[C@H]1C[C@@H](C(C)(C)C)O[C@@H](c2onc(C(=O)NC3=C(C)N(C)N(C4CCCCC4)C3C)c2C)C1
Aliases
BDBM331984 (preferred) US10195181, Example 13b (source_name) BDBM331984 (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:BDBM331984 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM331984 Open - 10.7270/Q28054Q2
PubChem CID124196186 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)NC3=C(C)N(C)N(C4CCCCC4)C3C)c2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014355/BDB014355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014355/BDB014355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014355/BDB014355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014355/BDB014355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014355/BDB014355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM331984 IC50 730 nM Moderate DOI: 10.7270/Q28054Q2 1
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM331984 IC50 640 nM Moderate DOI: 10.7270/Q28054Q2 1