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US10202354, Example 107

E3L015440
Internal ID: BDB015440
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015440/BDB015440.sdf
Basic Properties
Compound ID
E3L015440
Internal ID
BDB015440
Molecular formula
C16H21F3N4O2S
Molecular weight
390.431000
Exact mass
390.133732
XLogP
1.7032
TPSA
56.2200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 3.92000000 nM
1 activity record(s) imported
InChIKey
SMTWHIFIEQUUPP-UHFFFAOYSA-N
SMILES
CCN1CCN(C2=NCCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
Aliases
BDBM345442 (preferred) US10202354, Example 107 (source_name) BDBM345442 (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:BDBM345442 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345442 Open - 10.7270/Q2VT1V62
PubChem CID121477838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C2=NCCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015440/BDB015440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015440/BDB015440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015440/BDB015440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015440/BDB015440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015440/BDB015440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345442 IC50 3.92 nM Very high DOI: 10.7270/Q2VT1V62 1