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BDBM519088

E3L021948
Internal ID: BDB021948
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021948/BDB021948.sdf
Basic Properties
Compound ID
E3L021948
Internal ID
BDB021948
Molecular formula
C23H29N3O5
Molecular weight
427.501000
Exact mass
427.210721
XLogP
3.4302
TPSA
92.0900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
RMDZHUUFEZAABZ-UHFFFAOYSA-N
SMILES
CCOC(=O)Cc1ccc(NC(=O)N(Cc2ccco2)C2CCN(C(C)=O)CC2)cc1
Aliases
BDBM519088 (preferred) Ethyl 2-(4-{[(1-acetylpiperidin-4-YL)[(furan-2-YL)methyl]carbamoyl]amino}phenyl)acetate (source_name) BDBM519088 (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:BDBM519088 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519088 Open - 10.7270/Q2736V2B
PubChem CID20908012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Cc1ccc(NC(=O)N(Cc2ccco2)C2CCN(C(C)=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021948/BDB021948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021948/BDB021948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021948/BDB021948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021948/BDB021948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021948/BDB021948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519088 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1