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BDBM383534

E3L017133
Internal ID: BDB017133
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017133/BDB017133.sdf
Basic Properties
Compound ID
E3L017133
Internal ID
BDB017133
Molecular formula
C22H24N2O
Molecular weight
332.447000
Exact mass
332.188863
XLogP
3.4122
TPSA
46.3300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 143.00000000 nM
1 activity record(s) imported
InChIKey
HXUSUFYMNNJFSJ-UHFFFAOYSA-N
SMILES
NC#Cc1cc(C(=O)C2CCCN(CC3CC3)C2)cc2ccccc12
Aliases
BDBM383534 (preferred) 3-[1-(Cyclopropylmethyl)piperidine-3-carbonyl]naphthalene-1-carbonitrile (source_name) BDBM383534 (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:BDBM383534 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383534 Open - 10.7270/Q2VD71SW
PubChem CID134195590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC#Cc1cc(C(=O)C2CCCN(CC3CC3)C2)cc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017133/BDB017133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017133/BDB017133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017133/BDB017133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017133/BDB017133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017133/BDB017133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383534 IC50 143 nM Moderate DOI: 10.7270/Q2VD71SW 1