< Back to small molecule database

US10202354, Example 88

E3L015421
Internal ID: BDB015421
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB015421/BDB015421.sdf
Basic Properties
Compound ID
E3L015421
Internal ID
BDB015421
Molecular formula
C18H23ClN4O
Molecular weight
346.862000
Exact mass
346.156039
XLogP
2.3219
TPSA
39.1500
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 2.21000000 nM
1 activity record(s) imported
InChIKey
NRVGSEJKKKWPJX-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cl)cc1)N1CCN=C1N1CCN(C2CCC2)CC1
Aliases
BDBM345423 (preferred) US10202354, Example 88 (source_name) BDBM345423 (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:BDBM345423 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345423 Open - 10.7270/Q2VT1V62
PubChem CID121477791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cl)cc1)N1CCN=C1N1CCN(C2CCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015421/BDB015421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015421/BDB015421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015421/BDB015421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015421/BDB015421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015421/BDB015421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM345423 IC50 2.21 nM Very high DOI: 10.7270/Q2VT1V62 1