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US10202354, Example 42

E3L015375
Internal ID: BDB015375
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015375/BDB015375.sdf
Basic Properties
Compound ID
E3L015375
Internal ID
BDB015375
Molecular formula
C23H34N4O2S
Molecular weight
430.618000
Exact mass
430.240247
XLogP
3.1190
TPSA
56.2200
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 0.04700000 nM
1 activity record(s) imported
InChIKey
JCZZXBBNDUHTEO-JOCHJYFZSA-N
SMILES
CC(C)c1ccc(S(=O)(=O)N2C[C@H](C3CC3)N=C2N2CCN(C3CCC3)CC2)cc1
Aliases
BDBM345377 (preferred) US10202354, Example 42 (source_name) BDBM345377 (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:BDBM345377 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345377 Open - 10.7270/Q2VT1V62
PubChem CID121472730 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](C3CC3)N=C2N2CCN(C3CCC3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015375/BDB015375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015375/BDB015375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015375/BDB015375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015375/BDB015375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015375/BDB015375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345377 IC50 0.047 nM Very high DOI: 10.7270/Q2VT1V62 1