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BDBM519171

E3L022030
Internal ID: BDB022030
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022030/BDB022030.sdf
Basic Properties
Compound ID
E3L022030
Internal ID
BDB022030
Molecular formula
C20H23F3N4O2
Molecular weight
408.424000
Exact mass
408.177311
XLogP
3.6186
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
LVXDYXYMQQBFRD-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C(=O)CC(F)(F)F)CC3)cc2)n1
Aliases
BDBM519171 (preferred) N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-4-carboxamide (source_name) BDBM519171 (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:BDBM519171 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519171 Open - 10.7270/Q2736V2B
PubChem CID25366311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C(=O)CC(F)(F)F)CC3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022030/BDB022030.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022030/BDB022030.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022030/BDB022030.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022030/BDB022030.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022030/BDB022030.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519171 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1