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US10202354, Example 16

E3L015349
Internal ID: BDB015349
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015349/BDB015349.sdf
Basic Properties
Compound ID
E3L015349
Internal ID
BDB015349
Molecular formula
C23H28N4O3S
Molecular weight
440.569000
Exact mass
440.188212
XLogP
2.5896
TPSA
76.4500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 0.03400000 nM
1 activity record(s) imported
InChIKey
KTIWULLZPHSOIK-UHFFFAOYSA-N
SMILES
O=S(=O)(c1ccc(-c2cccc(O)c2)cc1)N1CCN=C1N1CCN(C2CCC2)CC1
Aliases
BDBM345351 (preferred) US10202354, Example 16 (source_name) BDBM345351 (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:BDBM345351 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345351 Open - 10.7270/Q2VT1V62
PubChem CID121477806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1ccc(-c2cccc(O)c2)cc1)N1CCN=C1N1CCN(C2CCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015349/BDB015349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015349/BDB015349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015349/BDB015349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015349/BDB015349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015349/BDB015349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345351 IC50 0.034 nM Very high DOI: 10.7270/Q2VT1V62 1