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1-(1-Benzylpiperidin-4-yl)-3-(3-methylphenyl)urea

E3L057091
Internal ID: BDB057091
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057091/BDB057091.sdf
Basic Properties
Compound ID
E3L057091
Internal ID
BDB057091
Molecular formula
C20H25N3O
Molecular weight
323.440000
Exact mass
323.199762
XLogP
3.7811
TPSA
44.3700
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 44000.00000000 nM
2 activity record(s) imported
InChIKey
YICZNHYXCVBUIM-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
Aliases
BDBM50460855 (preferred) 1-(1-Benzylpiperidin-4-yl)-3-(3-methylphenyl)urea (source_name) BDBM50460855 (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:BDBM50460855 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460855 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID6468084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057091/BDB057091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057091/BDB057091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057091/BDB057091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057091/BDB057091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057091/BDB057091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460855 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460855 IC50 44000 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1