< Back to small molecule database

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

E3L021982
Internal ID: BDB021982
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021982/BDB021982.sdf
Basic Properties
Compound ID
E3L021982
Internal ID
BDB021982
Molecular formula
C19H22ClN3O
Molecular weight
343.858000
Exact mass
343.145140
XLogP
4.1261
TPSA
44.3700
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 73116.00000000 nM
1 activity record(s) imported
InChIKey
KRQZQYVWQVYWSS-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cl)c1)NC1CCN(Cc2ccccc2)CC1
Aliases
BDBM519123 (preferred) 1-(1-Benzylpiperidin-4-yl)-3-(3-chlorophenyl)urea (source_name) BDBM519123 (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:BDBM519123 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519123 Open - 10.7270/Q2736V2B
PubChem CID3595655 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Cl)c1)NC1CCN(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021982/BDB021982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021982/BDB021982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021982/BDB021982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021982/BDB021982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021982/BDB021982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519123 IC50 >73116 nM Low DOI: 10.7270/Q2736V2B 1