< Back to small molecule database

US11116757, No. A194

E3L021794
Internal ID: BDB021794
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021794/BDB021794.sdf
Basic Properties
Compound ID
E3L021794
Internal ID
BDB021794
Molecular formula
C21H26N2O2
Molecular weight
338.451000
Exact mass
338.199428
XLogP
3.3980
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 10350.00000000 nM
1 activity record(s) imported
InChIKey
SPSBOORPNCQGEK-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)N2CCC(NCc3ccc(C)cc3)CC2)cc1
Aliases
BDBM518899 (preferred) US11116757, No. A194 (source_name) BDBM518899 (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:BDBM518899 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518899 Open - 10.7270/Q2736V2B
PubChem CID126711376 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N2CCC(NCc3ccc(C)cc3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021794/BDB021794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021794/BDB021794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021794/BDB021794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021794/BDB021794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021794/BDB021794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518899 IC50 >10350 nM Low DOI: 10.7270/Q2736V2B 1