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US10273222, Example 117

E3L017047
Internal ID: BDB017047
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017047/BDB017047.sdf
Basic Properties
Compound ID
E3L017047
Internal ID
BDB017047
Molecular formula
C17H12F3N3O2
Molecular weight
347.296000
Exact mass
347.088161
XLogP
3.7104
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JQYLYLCPLZVGGQ-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1
Aliases
BDBM382057 (preferred) US10273222, Example 117 (source_name) BDBM382057 (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:BDBM382057 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382057 Open - 10.7270/Q2DF6THR
PubChem CID90406689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017047/BDB017047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017047/BDB017047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017047/BDB017047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017047/BDB017047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017047/BDB017047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382057 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1