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US10202354, Example 101

E3L015434
Internal ID: BDB015434
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015434/BDB015434.sdf
Basic Properties
Compound ID
E3L015434
Internal ID
BDB015434
Molecular formula
C16H24N4O4S2
Molecular weight
400.526000
Exact mass
400.123897
XLogP
0.0879
TPSA
90.3600
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 1.12000000 nM
1 activity record(s) imported
InChIKey
CYYFFVJPNQCFDY-UHFFFAOYSA-N
SMILES
CCN1CCN(C2=NCCN2S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1
Aliases
BDBM345436 (preferred) US10202354, Example 101 (source_name) BDBM345436 (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:BDBM345436 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345436 Open - 10.7270/Q2VT1V62
PubChem CID121477840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C2=NCCN2S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015434/BDB015434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015434/BDB015434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015434/BDB015434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015434/BDB015434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015434/BDB015434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345436 IC50 1.12 nM Very high DOI: 10.7270/Q2VT1V62 1