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US10280149, Example 78

E3L017166
Internal ID: BDB017166
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017166/BDB017166.sdf
Basic Properties
Compound ID
E3L017166
Internal ID
BDB017166
Molecular formula
C20H25NO3
Molecular weight
327.424000
Exact mass
327.183444
XLogP
3.3895
TPSA
38.7700
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
DXOJVWOWXZOUSZ-UHFFFAOYSA-N
SMILES
COCCN1CCCC(C(=O)c2ccc3cc(OC)ccc3c2)C1
Aliases
BDBM383568 (preferred) US10280149, Example 78 (source_name) BDBM383568 (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:BDBM383568 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383568 Open - 10.7270/Q2VD71SW
PubChem CID134195566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCCC(C(=O)c2ccc3cc(OC)ccc3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017166/BDB017166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017166/BDB017166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017166/BDB017166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017166/BDB017166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017166/BDB017166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383568 IC50 2400 nM Low DOI: 10.7270/Q2VD71SW 1