< Back to small molecule database

US10202354, Example 50

E3L015383
Internal ID: BDB015383
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015383/BDB015383.sdf
Basic Properties
Compound ID
E3L015383
Internal ID
BDB015383
Molecular formula
C19H30N4O3S
Molecular weight
394.541000
Exact mass
394.203862
XLogP
1.4343
TPSA
65.4500
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 2.91000000 nM
1 activity record(s) imported
InChIKey
CUQYPCJDIUOYJQ-UHFFFAOYSA-N
SMILES
COCCN1CCN(C2=NCCN2S(=O)(=O)c2ccc(C(C)C)cc2)CC1
Aliases
BDBM345385 (preferred) US10202354, Example 50 (source_name) BDBM345385 (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:BDBM345385 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345385 Open - 10.7270/Q2VT1V62
PubChem CID121477822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCN(C2=NCCN2S(=O)(=O)c2ccc(C(C)C)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015383/BDB015383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015383/BDB015383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015383/BDB015383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015383/BDB015383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015383/BDB015383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345385 IC50 2.91 nM Very high DOI: 10.7270/Q2VT1V62 1