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BDBM518959

E3L021838
Internal ID: BDB021838
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021838/BDB021838.sdf
Basic Properties
Compound ID
E3L021838
Internal ID
BDB021838
Molecular formula
C20H28F3N3O3
Molecular weight
415.456000
Exact mass
415.208276
XLogP
4.0247
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 2
Activity summary
IC50 > 60125.00000000 nM
1 activity record(s) imported
InChIKey
PTAIRGJAEYWARP-UHFFFAOYSA-N
SMILES
CCCCN1CCC(CC(=O)OC)(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM518959 (preferred) Methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate (source_name) BDBM518959 (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:BDBM518959 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518959 Open - 10.7270/Q2736V2B
PubChem CID126711641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN1CCC(CC(=O)OC)(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021838/BDB021838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021838/BDB021838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021838/BDB021838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021838/BDB021838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021838/BDB021838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518959 IC50 >60125 nM Low DOI: 10.7270/Q2736V2B 1