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US10202354, Example 95

E3L015428
Internal ID: BDB015428
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015428/BDB015428.sdf
Basic Properties
Compound ID
E3L015428
Internal ID
BDB015428
Molecular formula
C21H34N4O2S
Molecular weight
406.596000
Exact mass
406.240247
XLogP
2.8340
TPSA
56.2200
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 0.58500000 nM
1 activity record(s) imported
InChIKey
VUZMOTAWVKLVOG-UHFFFAOYSA-N
SMILES
CCC(C)CN1CCN(C2=NCCN2S(=O)(=O)c2ccc(C(C)C)cc2)CC1
Aliases
BDBM345430 (preferred) US10202354, Example 95 (source_name) BDBM345430 (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:BDBM345430 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345430 Open - 10.7270/Q2VT1V62
PubChem CID121477832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)CN1CCN(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/BDB015428/BDB015428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015428/BDB015428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015428/BDB015428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015428/BDB015428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015428/BDB015428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345430 IC50 0.585 nM Very high DOI: 10.7270/Q2VT1V62 1