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BDBM383609

E3L017207
Internal ID: BDB017207
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017207/BDB017207.sdf
Basic Properties
Compound ID
E3L017207
Internal ID
BDB017207
Molecular formula
C27H29NO2
Molecular weight
399.534000
Exact mass
399.219829
XLogP
5.7235
TPSA
29.5400
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
SINLODAAPXHAPY-UHFFFAOYSA-N
SMILES
O=C(c1ccc2c(OCc3ccccc3)cccc2c1)C1CCCN(CC2CC2)C1
Aliases
BDBM383609 (preferred) (5-(Benzyloxy)naphthalen-2-yl)(1-(cyclopropylmethyl)piperidin-3-yl)methanone (source_name) BDBM383609 (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:BDBM383609 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383609 Open - 10.7270/Q2VD71SW
PubChem CID121478894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2c(OCc3ccccc3)cccc2c1)C1CCCN(CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017207/BDB017207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017207/BDB017207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017207/BDB017207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017207/BDB017207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017207/BDB017207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383609 IC50 91 nM High DOI: 10.7270/Q2VD71SW 1