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BDBM383652

E3L017250
Internal ID: BDB017250
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017250/BDB017250.sdf
Basic Properties
Compound ID
E3L017250
Internal ID
BDB017250
Molecular formula
C20H23NO2
Molecular weight
309.409000
Exact mass
309.172879
XLogP
3.8501
TPSA
40.5400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 133.00000000 nM
1 activity record(s) imported
InChIKey
UNMHLNPIUMLKKE-UHFFFAOYSA-N
SMILES
O=C(c1ccc2c(O)cccc2c1)C1CCCN(CC2CC2)C1
Aliases
BDBM383652 (preferred) (1-(Cyclopropylmethyl)piperidin-3-yl)(5-hydroxynaphthalen-2-yl)methanone (source_name) BDBM383652 (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:BDBM383652 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383652 Open - 10.7270/Q2VD71SW
PubChem CID121478895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2c(O)cccc2c1)C1CCCN(CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017250/BDB017250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017250/BDB017250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017250/BDB017250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017250/BDB017250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017250/BDB017250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383652 IC50 133 nM Moderate DOI: 10.7270/Q2VD71SW 1