< Back to small molecule database

N-1,3-benzodioxol-5-yl-N'-(1-benzyl-4-piperidinyl)urea

E3L002994
Internal ID: BDB002994
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB002994/BDB002994.sdf
Basic Properties
Compound ID
E3L002994
Internal ID
BDB002994
Molecular formula
C20H23N3O3
Molecular weight
353.422000
Exact mass
353.173942
XLogP
3.2014
TPSA
62.8300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 67000.00000000 nM
2 activity record(s) imported
InChIKey
ZVMREXLJGLBENK-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1
Aliases
BDBM53556 (preferred) N-1,3-benzodioxol-5-yl-N'-(1-benzyl-4-piperidinyl)urea (source_name) BDBM53556 (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:BDBM53556 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53556 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID2211100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002994/BDB002994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002994/BDB002994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002994/BDB002994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002994/BDB002994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002994/BDB002994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM53556 IC50 >102741 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM53556 IC50 >67000 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1