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US10280149, Example 164

E3L017271
Internal ID: BDB017271
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017271/BDB017271.sdf
Basic Properties
Compound ID
E3L017271
Internal ID
BDB017271
Molecular formula
C22H24N2O
Molecular weight
332.447000
Exact mass
332.188863
XLogP
4.2622
TPSA
44.1000
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 436.00000000 nM
1 activity record(s) imported
InChIKey
VRUYSFKBRMAVOC-UHFFFAOYSA-N
SMILES
CC1CC1CN1CCCC(C(=O)c2ccc3cc(C#N)ccc3c2)C1
Aliases
BDBM383673 (preferred) US10280149, Example 164 (source_name) BDBM383673 (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:BDBM383673 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383673 Open - 10.7270/Q2VD71SW
PubChem CID121473817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC1CN1CCCC(C(=O)c2ccc3cc(C#N)ccc3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017271/BDB017271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017271/BDB017271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017271/BDB017271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017271/BDB017271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017271/BDB017271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383673 IC50 436 nM Moderate DOI: 10.7270/Q2VD71SW 1