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US10202354, Example 40

E3L015373
Internal ID: BDB015373
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015373/BDB015373.sdf
Basic Properties
Compound ID
E3L015373
Internal ID
BDB015373
Molecular formula
C20H29FN4O2S
Molecular weight
408.543000
Exact mass
408.199525
XLogP
2.2884
TPSA
56.2200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 0.39100000 nM
1 activity record(s) imported
InChIKey
FXTAEGNWBKAXQS-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(S(=O)(=O)N2CCN=C2N2CCN(C3CC(F)C3)CC2)cc1
Aliases
BDBM345375 (preferred) US10202354, Example 40 (source_name) BDBM345375 (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:BDBM345375 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345375 Open - 10.7270/Q2VT1V62
PubChem CID121477818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(S(=O)(=O)N2CCN=C2N2CCN(C3CC(F)C3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015373/BDB015373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015373/BDB015373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015373/BDB015373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015373/BDB015373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015373/BDB015373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345375 IC50 0.391 nM Very high DOI: 10.7270/Q2VT1V62 1