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US10202354, Example 119

E3L015452
Internal ID: BDB015452
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015452/BDB015452.sdf
Basic Properties
Compound ID
E3L015452
Internal ID
BDB015452
Molecular formula
C15H26N6O2S
Molecular weight
354.480000
Exact mass
354.183795
XLogP
0.2092
TPSA
74.0400
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
MTENDOYBSMFGEI-UHFFFAOYSA-N
SMILES
CCN1CCN(C2=NCCN2S(=O)(=O)c2cnn(CC)c2C)CC1
Aliases
BDBM345454 (preferred) US10202354, Example 119 (source_name) BDBM345454 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM345454 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345454 Open - 10.7270/Q2VT1V62
PubChem CID121477777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C2=NCCN2S(=O)(=O)c2cnn(CC)c2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015452/BDB015452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015452/BDB015452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015452/BDB015452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015452/BDB015452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015452/BDB015452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345454 IC50 11 nM High DOI: 10.7270/Q2VT1V62 1