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US10202354, Example 115

E3L015448
Internal ID: BDB015448
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015448/BDB015448.sdf
Basic Properties
Compound ID
E3L015448
Internal ID
BDB015448
Molecular formula
C16H24N4O3S
Molecular weight
352.460000
Exact mass
352.156912
XLogP
0.6930
TPSA
65.4500
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 3.57000000 nM
1 activity record(s) imported
InChIKey
SKAQYXUCINCWFF-UHFFFAOYSA-N
SMILES
CCN1CCN(C2=NCCN2S(=O)(=O)c2cccc(OC)c2)CC1
Aliases
BDBM345450 (preferred) US10202354, Example 115 (source_name) BDBM345450 (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:BDBM345450 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345450 Open - 10.7270/Q2VT1V62
PubChem CID121477782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C2=NCCN2S(=O)(=O)c2cccc(OC)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015448/BDB015448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015448/BDB015448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015448/BDB015448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015448/BDB015448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015448/BDB015448.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345450 IC50 3.57 nM Very high DOI: 10.7270/Q2VT1V62 1