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US10202354, Example 45

E3L015378
Internal ID: BDB015378
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015378/BDB015378.sdf
Basic Properties
Compound ID
E3L015378
Internal ID
BDB015378
Molecular formula
C24H36N4O2S
Molecular weight
444.645000
Exact mass
444.255897
XLogP
3.6532
TPSA
56.2200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 0.04900000 nM
1 activity record(s) imported
InChIKey
JCTAJAWTUIDOSL-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(S(=O)(=O)N2CC3(CCCC3)N=C2N2CCN(C3CCC3)CC2)cc1
Aliases
BDBM345380 (preferred) US10202354, Example 45 (source_name) BDBM345380 (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:BDBM345380 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345380 Open - 10.7270/Q2VT1V62
PubChem CID121477825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(S(=O)(=O)N2CC3(CCCC3)N=C2N2CCN(C3CCC3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015378/BDB015378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015378/BDB015378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015378/BDB015378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015378/BDB015378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015378/BDB015378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345380 IC50 0.049 nM Very high DOI: 10.7270/Q2VT1V62 1