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US10280149, Example 197

E3L017313
Internal ID: BDB017313
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017313/BDB017313.sdf
Basic Properties
Compound ID
E3L017313
Internal ID
BDB017313
Molecular formula
C31H32N2O2
Molecular weight
464.609000
Exact mass
464.246378
XLogP
5.9232
TPSA
32.7800
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 165.00000000 nM
1 activity record(s) imported
InChIKey
JDFBCJRAXLTCBI-UHFFFAOYSA-N
SMILES
COc1ccc2cc(C(=O)C3CN(C4CCC4)CCN3Cc3ccc4ccccc4c3)ccc2c1
Aliases
BDBM383715 (preferred) US10280149, Example 197 (source_name) BDBM383715 (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:BDBM383715 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383715 Open - 10.7270/Q2VD71SW
PubChem CID121479102 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(C(=O)C3CN(C4CCC4)CCN3Cc3ccc4ccccc4c3)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017313/BDB017313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017313/BDB017313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017313/BDB017313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017313/BDB017313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017313/BDB017313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383715 IC50 165 nM Moderate DOI: 10.7270/Q2VD71SW 1