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1-(1-Benzylpiperidin-4-yl)-3-(3,4-dimethylphenyl)urea

E3L021936
Internal ID: BDB021936
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021936/BDB021936.sdf
Basic Properties
Compound ID
E3L021936
Internal ID
BDB021936
Molecular formula
C21H27N3O
Molecular weight
337.467000
Exact mass
337.215412
XLogP
4.0895
TPSA
44.3700
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
XAPGSKXBAJGOMJ-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1C
Aliases
BDBM519076 (preferred) 1-(1-Benzylpiperidin-4-yl)-3-(3,4-dimethylphenyl)urea (source_name) BDBM519076 (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:BDBM519076 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519076 Open - 10.7270/Q2736V2B
PubChem CID6470498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021936/BDB021936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021936/BDB021936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021936/BDB021936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021936/BDB021936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021936/BDB021936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519076 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1