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Cyclobutylpiperidin-3-yl)(isoquinolin-6-yl)methanone

E3L017219
Internal ID: BDB017219
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017219/BDB017219.sdf
Basic Properties
Compound ID
E3L017219
Internal ID
BDB017219
Molecular formula
C19H22N2O
Molecular weight
294.398000
Exact mass
294.173213
XLogP
3.6820
TPSA
33.2000
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 226.00000000 nM
1 activity record(s) imported
InChIKey
BDPTUIIYKNMWIR-UHFFFAOYSA-N
SMILES
O=C(c1ccc2cnccc2c1)C1CCCN(C2CCC2)C1
Aliases
BDBM383621 (preferred) Cyclobutylpiperidin-3-yl)(isoquinolin-6-yl)methanone (source_name) BDBM383621 (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:BDBM383621 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383621 Open - 10.7270/Q2VD71SW
PubChem CID121479168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2cnccc2c1)C1CCCN(C2CCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017219/BDB017219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017219/BDB017219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017219/BDB017219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017219/BDB017219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017219/BDB017219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383621 IC50 226 nM Moderate DOI: 10.7270/Q2VD71SW 1