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BDBM383607

E3L017205
Internal ID: BDB017205
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017205/BDB017205.sdf
Basic Properties
Compound ID
E3L017205
Internal ID
BDB017205
Molecular formula
C20H24N2O2
Molecular weight
324.424000
Exact mass
324.183778
XLogP
3.5481
TPSA
42.4300
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 380.00000000 nM
1 activity record(s) imported
InChIKey
YVHCFHSJPRJGLH-UHFFFAOYSA-N
SMILES
COc1cc2ccc(C(=O)C3CCCN(CC4CC4)C3)cc2cn1
Aliases
BDBM383607 (preferred) (1-(Cyclopropylmethyl)piperidin-3-yl)(3-methoxyisoquinolin-7-yl)methanone (source_name) BDBM383607 (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:BDBM383607 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383607 Open - 10.7270/Q2VD71SW
PubChem CID121479073 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ccc(C(=O)C3CCCN(CC4CC4)C3)cc2cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017205/BDB017205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017205/BDB017205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017205/BDB017205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017205/BDB017205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017205/BDB017205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383607 IC50 380 nM Moderate DOI: 10.7270/Q2VD71SW 1