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BDBM383598

E3L017196
Internal ID: BDB017196
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017196/BDB017196.sdf
Basic Properties
Compound ID
E3L017196
Internal ID
BDB017196
Molecular formula
C21H25NO
Molecular weight
307.437000
Exact mass
307.193614
XLogP
4.4529
TPSA
20.3100
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 439.00000000 nM
1 activity record(s) imported
InChIKey
JHCWSTPYBJURIT-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)C2CCCN(CC3CC3)C2)ccc2ccccc12
Aliases
BDBM383598 (preferred) (1-(Cyclopropylmethyl)piperidin-3-yl)(1-methylnaphthalen-2-yl)methanone (source_name) BDBM383598 (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:BDBM383598 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383598 Open - 10.7270/Q2VD71SW
PubChem CID121473857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)C2CCCN(CC3CC3)C2)ccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017196/BDB017196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017196/BDB017196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017196/BDB017196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017196/BDB017196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017196/BDB017196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383598 IC50 439 nM Moderate DOI: 10.7270/Q2VD71SW 1