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BDBM383564

E3L017163
Internal ID: BDB017163
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017163/BDB017163.sdf
Basic Properties
Compound ID
E3L017163
Internal ID
BDB017163
Molecular formula
C23H26N2O
Molecular weight
346.474000
Exact mass
346.204513
XLogP
4.8572
TPSA
44.1000
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 327.00000000 nM
1 activity record(s) imported
InChIKey
QUVOVHSTQMXZNZ-UHFFFAOYSA-N
SMILES
Cc1c(C#N)ccc2cc(C(=O)C3CCCN(C4CCCC4)C3)ccc12
Aliases
BDBM383564 (preferred) 6-(1-Cyclopentylpiperidine-3-carbonyl)-1-methyl-2-naphthonitrile (source_name) BDBM383564 (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:BDBM383564 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383564 Open - 10.7270/Q2VD71SW
PubChem CID121479374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C#N)ccc2cc(C(=O)C3CCCN(C4CCCC4)C3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017163/BDB017163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017163/BDB017163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017163/BDB017163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017163/BDB017163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017163/BDB017163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383564 IC50 327 nM Moderate DOI: 10.7270/Q2VD71SW 1