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1-benzyl-N-[3-(trifluoromethyl)benzyl]-4-piperidinamine

E3L021910
Internal ID: BDB021910
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021910/BDB021910.sdf
Basic Properties
Compound ID
E3L021910
Internal ID
BDB021910
Molecular formula
C20H23F3N2
Molecular weight
348.412000
Exact mass
348.181333
XLogP
4.4596
TPSA
15.2700
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 55292.00000000 nM
1 activity record(s) imported
InChIKey
ZCZCAJIXYAHDAP-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cccc(CNC2CCN(Cc3ccccc3)CC2)c1
Aliases
BDBM519045 (preferred) 1-benzyl-N-[3-(trifluoromethyl)benzyl]-4-piperidinamine (source_name) BDBM519045 (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:BDBM519045 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519045 Open - 10.7270/Q2736V2B
PubChem CID784315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cccc(CNC2CCN(Cc3ccccc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021910/BDB021910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021910/BDB021910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021910/BDB021910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021910/BDB021910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021910/BDB021910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519045 IC50 >55292 nM Low DOI: 10.7270/Q2736V2B 1