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BDBM383506

E3L017105
Internal ID: BDB017105
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017105/BDB017105.sdf
Basic Properties
Compound ID
E3L017105
Internal ID
BDB017105
Molecular formula
C18H25NO3
Molecular weight
303.402000
Exact mass
303.183444
XLogP
3.1510
TPSA
38.7700
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 153.00000000 nM
1 activity record(s) imported
InChIKey
MKNOOJFMMRTJJM-ZDUSSCGKSA-N
SMILES
COc1ccc(C(=O)[C@H]2CCCN(C3CCC3)C2)c(OC)c1
Aliases
BDBM383506 (preferred) [(3S)-1-cyclobutyl-3-piperidyl]-(2,4-dimethoxyphenyl)methanone (source_name) BDBM383506 (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:BDBM383506 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383506 Open - 10.7270/Q2VD71SW
PubChem CID25448982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)[C@H]2CCCN(C3CCC3)C2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017105/BDB017105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017105/BDB017105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017105/BDB017105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017105/BDB017105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017105/BDB017105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383506 IC50 153 nM Moderate DOI: 10.7270/Q2VD71SW 1