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US10202354, Example 39

E3L015372
Internal ID: BDB015372
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015372/BDB015372.sdf
Basic Properties
Compound ID
E3L015372
Internal ID
BDB015372
Molecular formula
C21H32N4O2S
Molecular weight
404.580000
Exact mass
404.224597
XLogP
2.5864
TPSA
56.2200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 0.86000000 nM
1 activity record(s) imported
InChIKey
VRUAKJDGDLRJPD-UHFFFAOYSA-N
SMILES
CC1CC(N2CCN(C3=NCCN3S(=O)(=O)c3ccc(C(C)C)cc3)CC2)C1
Aliases
BDBM345374 (preferred) US10202354, Example 39 (source_name) BDBM345374 (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:BDBM345374 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345374 Open - 10.7270/Q2VT1V62
PubChem CID121472723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(N2CCN(C3=NCCN3S(=O)(=O)c3ccc(C(C)C)cc3)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015372/BDB015372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015372/BDB015372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015372/BDB015372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015372/BDB015372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015372/BDB015372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345374 IC50 0.86 nM Very high DOI: 10.7270/Q2VT1V62 1