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BDBM518842

E3L021758
Internal ID: BDB021758
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021758/BDB021758.sdf
Basic Properties
Compound ID
E3L021758
Internal ID
BDB021758
Molecular formula
C21H23F3N2O
Molecular weight
376.422000
Exact mass
376.176248
XLogP
4.8645
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 3797.00000000 nM
1 activity record(s) imported
InChIKey
BNCHXPFSQGCWEC-UHFFFAOYSA-N
SMILES
Cc1ccccc1CN1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM518842 (preferred) 1-[(2-Methylphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (source_name) BDBM518842 (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:BDBM518842 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518842 Open - 10.7270/Q2736V2B
PubChem CID45019723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1CN1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021758/BDB021758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021758/BDB021758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021758/BDB021758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021758/BDB021758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021758/BDB021758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518842 IC50 3797 nM Low DOI: 10.7270/Q2736V2B 1