< Back to small molecule database

N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide

E3L021900
Internal ID: BDB021900
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021900/BDB021900.sdf
Basic Properties
Compound ID
E3L021900
Internal ID
BDB021900
Molecular formula
C21H26N2O
Molecular weight
322.452000
Exact mass
322.204513
XLogP
3.3183
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 < 4.10000000 nM
1 activity record(s) imported
InChIKey
OCTWJKVOKNQUSO-UHFFFAOYSA-N
SMILES
Cc1cccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1
Aliases
BDBM519034 (preferred) N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide (source_name) BDBM519034 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM519034 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519034 Open - 10.7270/Q2736V2B
PubChem CID6465155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021900/BDB021900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021900/BDB021900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021900/BDB021900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021900/BDB021900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021900/BDB021900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519034 IC50 <4.1 nM Very high DOI: 10.7270/Q2736V2B 1