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US10202354, Example 4

E3L015337
Internal ID: BDB015337
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015337/BDB015337.sdf
Basic Properties
Compound ID
E3L015337
Internal ID
BDB015337
Molecular formula
C24H27F3N4O2S
Molecular weight
492.567000
Exact mass
492.180682
XLogP
3.9028
TPSA
56.2200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 0.10200000 nM
1 activity record(s) imported
InChIKey
ACSAUHFQTZAXPA-UHFFFAOYSA-N
SMILES
O=S(=O)(c1ccc(-c2ccccc2C(F)(F)F)cc1)N1CCN=C1N1CCN(C2CCC2)CC1
Aliases
BDBM345339 (preferred) US10202354, Example 4 (source_name) BDBM345339 (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:BDBM345339 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345339 Open - 10.7270/Q2VT1V62
PubChem CID121477803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1ccc(-c2ccccc2C(F)(F)F)cc1)N1CCN=C1N1CCN(C2CCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015337/BDB015337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015337/BDB015337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015337/BDB015337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015337/BDB015337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015337/BDB015337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345339 IC50 0.102 nM Very high DOI: 10.7270/Q2VT1V62 1