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US10280149, Example 63

E3L017153
Internal ID: BDB017153
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017153/BDB017153.sdf
Basic Properties
Compound ID
E3L017153
Internal ID
BDB017153
Molecular formula
C23H29NO2
Molecular weight
351.490000
Exact mass
351.219829
XLogP
4.7304
TPSA
40.5400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
LNHKBDHVIVGUKO-UHFFFAOYSA-N
SMILES
CC(O)c1cc(C(=O)C2CCCN(C3CCCC3)C2)cc2ccccc12
Aliases
BDBM383554 (preferred) US10280149, Example 63 (source_name) BDBM383554 (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:BDBM383554 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383554 Open - 10.7270/Q2VD71SW
PubChem CID121479288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)c1cc(C(=O)C2CCCN(C3CCCC3)C2)cc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017153/BDB017153.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017153/BDB017153.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017153/BDB017153.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017153/BDB017153.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017153/BDB017153.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383554 IC50 150 nM Moderate DOI: 10.7270/Q2VD71SW 1