< Back to small molecule database

US10202354, Example 46

E3L015379
Internal ID: BDB015379
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015379/BDB015379.sdf
Basic Properties
Compound ID
E3L015379
Internal ID
BDB015379
Molecular formula
C21H32N4O2S
Molecular weight
404.580000
Exact mass
404.224597
XLogP
2.7289
TPSA
56.2200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 0.05400000 nM
1 activity record(s) imported
InChIKey
OADFTCGPGAYJKA-QGZVFWFLSA-N
SMILES
CC(C)c1ccc(S(=O)(=O)N2C[C@@H](C)N=C2N2CCN(C3CCC3)CC2)cc1
Aliases
BDBM345381 (preferred) US10202354, Example 46 (source_name) BDBM345381 (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:BDBM345381 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345381 Open - 10.7270/Q2VT1V62
PubChem CID121477827 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(S(=O)(=O)N2C[C@@H](C)N=C2N2CCN(C3CCC3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015379/BDB015379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015379/BDB015379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015379/BDB015379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015379/BDB015379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015379/BDB015379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345381 IC50 0.054 nM Very high DOI: 10.7270/Q2VT1V62 1