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N-(1-benzyl-4-piperidinyl)-N'-(3-fluorophenyl)urea

E3L021937
Internal ID: BDB021937
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021937/BDB021937.sdf
Basic Properties
Compound ID
E3L021937
Internal ID
BDB021937
Molecular formula
C19H22FN3O
Molecular weight
327.403000
Exact mass
327.174691
XLogP
3.6118
TPSA
44.3700
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
KZHBSQMIYHCPDG-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1
Aliases
BDBM519077 (preferred) N-(1-benzyl-4-piperidinyl)-N'-(3-fluorophenyl)urea (source_name) BDBM519077 (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:BDBM519077 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519077 Open - 10.7270/Q2736V2B
PubChem CID6471104 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021937/BDB021937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021937/BDB021937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021937/BDB021937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021937/BDB021937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021937/BDB021937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519077 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1