< Back to small molecule database

US10280149, Example 173

E3L017280
Internal ID: BDB017280
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017280/BDB017280.sdf
Basic Properties
Compound ID
E3L017280
Internal ID
BDB017280
Molecular formula
C20H24N2O
Molecular weight
308.425000
Exact mass
308.188863
XLogP
3.8479
TPSA
33.2000
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 255.00000000 nM
1 activity record(s) imported
InChIKey
ODPHDHJMEVDFIO-UHFFFAOYSA-N
SMILES
Cc1ccc2cc(C(=O)C3CCCN(CC4CC4)C3)ccc2n1
Aliases
BDBM383682 (preferred) US10280149, Example 173 (source_name) BDBM383682 (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:BDBM383682 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383682 Open - 10.7270/Q2VD71SW
PubChem CID121479044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cc(C(=O)C3CCCN(CC4CC4)C3)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017280/BDB017280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017280/BDB017280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017280/BDB017280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017280/BDB017280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017280/BDB017280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383682 IC50 255 nM Moderate DOI: 10.7270/Q2VD71SW 1