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BDBM519010

E3L021879
Internal ID: BDB021879
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021879/BDB021879.sdf
Basic Properties
Compound ID
E3L021879
Internal ID
BDB021879
Molecular formula
C14H16F4N2O
Molecular weight
304.287000
Exact mass
304.119876
XLogP
2.4686
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 92653.00000000 nM
1 activity record(s) imported
InChIKey
GALFOWIYFNMPEB-UHFFFAOYSA-N
SMILES
O=C(NC1CCN(Cc2ccc(F)cc2)CC1)C(F)(F)F
Aliases
BDBM519010 (preferred) 2,2,2-trifluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide (source_name) BDBM519010 (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:BDBM519010 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519010 Open - 10.7270/Q2736V2B
PubChem CID126711751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCN(Cc2ccc(F)cc2)CC1)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021879/BDB021879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021879/BDB021879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021879/BDB021879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021879/BDB021879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021879/BDB021879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519010 IC50 >92653 nM Low DOI: 10.7270/Q2736V2B 1