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US10202354, Example 71

E3L015404
Internal ID: BDB015404
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015404/BDB015404.sdf
Basic Properties
Compound ID
E3L015404
Internal ID
BDB015404
Molecular formula
C20H27N5O3S
Molecular weight
417.535000
Exact mass
417.183461
XLogP
0.7359
TPSA
76.5300
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 5.70000000 nM
1 activity record(s) imported
InChIKey
CXLLTPWGVLJLRZ-UHFFFAOYSA-N
SMILES
CN1C(=O)Cc2cc(S(=O)(=O)N3CCN=C3N3CCN(C4CCC4)CC3)ccc21
Aliases
BDBM345406 (preferred) US10202354, Example 71 (source_name) BDBM345406 (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:BDBM345406 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345406 Open - 10.7270/Q2VT1V62
PubChem CID121477858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)Cc2cc(S(=O)(=O)N3CCN=C3N3CCN(C4CCC4)CC3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015404/BDB015404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015404/BDB015404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015404/BDB015404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015404/BDB015404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015404/BDB015404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345406 IC50 5.7 nM Very high DOI: 10.7270/Q2VT1V62 1