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BDBM519089

E3L021949
Internal ID: BDB021949
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021949/BDB021949.sdf
Basic Properties
Compound ID
E3L021949
Internal ID
BDB021949
Molecular formula
C20H22F3N3O3
Molecular weight
409.408000
Exact mass
409.161326
XLogP
4.3434
TPSA
65.7900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
XLKQWZPYFFQSEY-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(N(Cc2ccco2)C(=O)Nc2ccccc2C(F)(F)F)CC1
Aliases
BDBM519089 (preferred) N-(1-acetylpiperidin-4-yl)-N-(2-furylmethyl)-N'-[2-(trifluoromethyl)phenyl]urea (source_name) BDBM519089 (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:BDBM519089 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519089 Open - 10.7270/Q2736V2B
PubChem CID20908013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(N(Cc2ccco2)C(=O)Nc2ccccc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021949/BDB021949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021949/BDB021949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021949/BDB021949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021949/BDB021949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021949/BDB021949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519089 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1