< Back to small molecule database

US10280149, Example 155

E3L017256
Internal ID: BDB017256
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017256/BDB017256.sdf
Basic Properties
Compound ID
E3L017256
Internal ID
BDB017256
Molecular formula
C21H25NO3
Molecular weight
339.435000
Exact mass
339.183444
XLogP
3.1239
TPSA
49.7700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 779.00000000 nM
1 activity record(s) imported
InChIKey
MPAINBYTLLUAJE-MOPGFXCFSA-N
SMILES
COc1ccc2cc(C(=O)[C@@H]3C[C@H](O)CN(CC4CC4)C3)ccc2c1
Aliases
BDBM383658 (preferred) US10280149, Example 155 (source_name) BDBM383658 (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:BDBM383658 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383658 Open - 10.7270/Q2VD71SW
PubChem CID121479008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(C(=O)[C@@H]3C[C@H](O)CN(CC4CC4)C3)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017256/BDB017256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017256/BDB017256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017256/BDB017256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017256/BDB017256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017256/BDB017256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383658 IC50 779 nM Moderate DOI: 10.7270/Q2VD71SW 1