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BDBM383656

E3L017254
Internal ID: BDB017254
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017254/BDB017254.sdf
Basic Properties
Compound ID
E3L017254
Internal ID
BDB017254
Molecular formula
C21H25NO2
Molecular weight
323.436000
Exact mass
323.188529
XLogP
3.7793
TPSA
40.5400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 409.00000000 nM
1 activity record(s) imported
InChIKey
RBOVACFIMQFXCN-UHFFFAOYSA-N
SMILES
O=C(c1ccc2cc(CO)ccc2c1)C1CCCN(C2CCC2)C1
Aliases
BDBM383656 (preferred) (1-Cyclobutylpiperidin-3-yl)(6-(hydroxymethyl)naphthalen-2-yl)methanone (source_name) BDBM383656 (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:BDBM383656 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383656 Open - 10.7270/Q2VD71SW
PubChem CID121473926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2cc(CO)ccc2c1)C1CCCN(C2CCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017254/BDB017254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017254/BDB017254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017254/BDB017254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017254/BDB017254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017254/BDB017254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383656 IC50 409 nM Moderate DOI: 10.7270/Q2VD71SW 1