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US10280149, Example 37

E3L017127
Internal ID: BDB017127
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017127/BDB017127.sdf
Basic Properties
Compound ID
E3L017127
Internal ID
BDB017127
Molecular formula
C21H26N2O
Molecular weight
322.452000
Exact mass
322.204513
XLogP
3.6032
TPSA
46.3300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 620.00000000 nM
1 activity record(s) imported
InChIKey
GOCMJUSXIMRCNF-UHFFFAOYSA-N
SMILES
NCc1cc(C(=O)C2CCCN(CC3CC3)C2)cc2ccccc12
Aliases
BDBM383528 (preferred) US10280149, Example 37 (source_name) BDBM383528 (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:BDBM383528 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383528 Open - 10.7270/Q2VD71SW
PubChem CID121473762 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1cc(C(=O)C2CCCN(CC3CC3)C2)cc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017127/BDB017127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017127/BDB017127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017127/BDB017127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017127/BDB017127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017127/BDB017127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383528 IC50 620 nM Moderate DOI: 10.7270/Q2VD71SW 1