< Back to small molecule database

BDBM383595

E3L017193
Internal ID: BDB017193
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017193/BDB017193.sdf
Basic Properties
Compound ID
E3L017193
Internal ID
BDB017193
Molecular formula
C26H27NO2
Molecular weight
385.507000
Exact mass
385.204179
XLogP
5.9368
TPSA
29.5400
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 175.00000000 nM
1 activity record(s) imported
InChIKey
MANWKUCZWPMTQV-UHFFFAOYSA-N
SMILES
O=C(c1ccc2c(Oc3ccccc3)cccc2c1)C1CCCN(CC2CC2)C1
Aliases
BDBM383595 (preferred) (1-(Cyclopropylmethyl)piperidin-3-yl)(5-phenoxynaphthalen-2-yl)methanone (source_name) BDBM383595 (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:BDBM383595 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383595 Open - 10.7270/Q2VD71SW
PubChem CID121478994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2c(Oc3ccccc3)cccc2c1)C1CCCN(CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017193/BDB017193.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017193/BDB017193.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017193/BDB017193.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017193/BDB017193.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017193/BDB017193.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383595 IC50 175 nM Moderate DOI: 10.7270/Q2VD71SW 1