< Back to small molecule database

US10202354, Example 13

E3L015346
Internal ID: BDB015346
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015346/BDB015346.sdf
Basic Properties
Compound ID
E3L015346
Internal ID
BDB015346
Molecular formula
C24H27N5O2S
Molecular weight
449.580000
Exact mass
449.188546
XLogP
2.7557
TPSA
80.0100
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 0.14500000 nM
1 activity record(s) imported
InChIKey
LAPFWSXWBHSHKN-UHFFFAOYSA-N
SMILES
N#Cc1cccc(-c2ccc(S(=O)(=O)N3CCN=C3N3CCN(C4CCC4)CC3)cc2)c1
Aliases
BDBM345348 (preferred) US10202354, Example 13 (source_name) BDBM345348 (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:BDBM345348 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345348 Open - 10.7270/Q2VT1V62
PubChem CID121477798 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(-c2ccc(S(=O)(=O)N3CCN=C3N3CCN(C4CCC4)CC3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015346/BDB015346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015346/BDB015346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015346/BDB015346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015346/BDB015346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015346/BDB015346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345348 IC50 0.145 nM Very high DOI: 10.7270/Q2VT1V62 1