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(3,4-Dimethylphenyl)-(1-propyl-3-piperidyl)methanone

E3L017185
Internal ID: BDB017185
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017185/BDB017185.sdf
Basic Properties
Compound ID
E3L017185
Internal ID
BDB017185
Molecular formula
C17H25NO
Molecular weight
259.393000
Exact mass
259.193614
XLogP
3.6081
TPSA
20.3100
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 247.00000000 nM
1 activity record(s) imported
InChIKey
ZFXPLKDHRJOYKT-UHFFFAOYSA-N
SMILES
CCCN1CCCC(C(=O)c2ccc(C)c(C)c2)C1
Aliases
BDBM383587 (preferred) (3,4-Dimethylphenyl)-(1-propyl-3-piperidyl)methanone (source_name) BDBM383587 (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:BDBM383587 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383587 Open - 10.7270/Q2VD71SW
PubChem CID121479061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCCC(C(=O)c2ccc(C)c(C)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017185/BDB017185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017185/BDB017185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017185/BDB017185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017185/BDB017185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017185/BDB017185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383587 IC50 247 nM Moderate DOI: 10.7270/Q2VD71SW 1