< Back to small molecule database

BDBM383527

E3L017126
Internal ID: BDB017126
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017126/BDB017126.sdf
Basic Properties
Compound ID
E3L017126
Internal ID
BDB017126
Molecular formula
C21H24N2O
Molecular weight
320.436000
Exact mass
320.188863
XLogP
4.0533
TPSA
33.2000
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 533.00000000 nM
1 activity record(s) imported
InChIKey
ZPXBVOHQRVDIFP-UHFFFAOYSA-N
SMILES
O=C(c1ccc(-c2ccccc2)nc1)C1CCCN(CC2CC2)C1
Aliases
BDBM383527 (preferred) [1-(Cyclopropylmethyl)-3-piperidyl]-(6-phenyl-3-pyridyl)methanone (source_name) BDBM383527 (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:BDBM383527 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383527 Open - 10.7270/Q2VD71SW
PubChem CID121478931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(-c2ccccc2)nc1)C1CCCN(CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017126/BDB017126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017126/BDB017126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017126/BDB017126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017126/BDB017126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017126/BDB017126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383527 IC50 533 nM Moderate DOI: 10.7270/Q2VD71SW 1