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1-(3-Acetylphenyl)-3-(1-benzylpiperidin-4-yl)urea

E3L021974
Internal ID: BDB021974
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021974/BDB021974.sdf
Basic Properties
Compound ID
E3L021974
Internal ID
BDB021974
Molecular formula
C21H25N3O2
Molecular weight
351.450000
Exact mass
351.194677
XLogP
3.6753
TPSA
61.4400
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 70567.00000000 nM
1 activity record(s) imported
InChIKey
CMYYDZVEPNBGRO-UHFFFAOYSA-N
SMILES
CC(=O)c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
Aliases
BDBM519115 (preferred) 1-(3-Acetylphenyl)-3-(1-benzylpiperidin-4-yl)urea (source_name) BDBM519115 (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:BDBM519115 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519115 Open - 10.7270/Q2736V2B
PubChem CID2956321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021974/BDB021974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021974/BDB021974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021974/BDB021974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021974/BDB021974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021974/BDB021974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519115 IC50 >70567 nM Low DOI: 10.7270/Q2736V2B 1