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US10195181, Example 23

E3L014362
Internal ID: BDB014362
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB014362/BDB014362.sdf
Basic Properties
Compound ID
E3L014362
Internal ID
BDB014362
Molecular formula
C23H33BrN4O4
Molecular weight
509.445000
Exact mass
508.168518
XLogP
4.8002
TPSA
91.2900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
LGQRIJXNYHWSQP-WBVHZDCISA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@@H]1C[C@@H](C(C)(C)Br)CO1
Aliases
BDBM332001 (preferred) US10195181, Example 23 (source_name) BDBM332001 (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:BDBM332001 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332001 Open - 10.7270/Q28054Q2
PubChem CID118511064 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]1C[C@@H](C(C)(C)Br)CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014362/BDB014362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014362/BDB014362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014362/BDB014362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014362/BDB014362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014362/BDB014362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM332001 IC50 160 nM Moderate DOI: 10.7270/Q28054Q2 1