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US10280149, Example 129

E3L017213
Internal ID: BDB017213
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017213/BDB017213.sdf
Basic Properties
Compound ID
E3L017213
Internal ID
BDB017213
Molecular formula
C18H22N2O2
Molecular weight
298.386000
Exact mass
298.168128
XLogP
3.4409
TPSA
46.3400
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 492.00000000 nM
1 activity record(s) imported
InChIKey
RPRSSHPDKLOHSA-UHFFFAOYSA-N
SMILES
Cc1noc2cc(C(=O)C3CCCN(CC4CC4)C3)ccc12
Aliases
BDBM383615 (preferred) US10280149, Example 129 (source_name) BDBM383615 (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:BDBM383615 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383615 Open - 10.7270/Q2VD71SW
PubChem CID121473910 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc2cc(C(=O)C3CCCN(CC4CC4)C3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017213/BDB017213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017213/BDB017213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017213/BDB017213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017213/BDB017213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017213/BDB017213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383615 IC50 492 nM Moderate DOI: 10.7270/Q2VD71SW 1