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US11116757, No. A196

E3L021796
Internal ID: BDB021796
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021796/BDB021796.sdf
Basic Properties
Compound ID
E3L021796
Internal ID
BDB021796
Molecular formula
C26H37N3O3
Molecular weight
439.600000
Exact mass
439.283492
XLogP
5.3909
TPSA
54.0400
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 11823.00000000 nM
2 activity record(s) imported
InChIKey
QUFAZDUAIMRTIW-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)CC1
Aliases
BDBM518901 (preferred) US11116757, No. A196 (source_name) BDBM518901 (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:BDBM518901 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518901 Open - 10.7270/Q2736V2B
PubChem CID126711383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021796/BDB021796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021796/BDB021796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021796/BDB021796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021796/BDB021796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021796/BDB021796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518901 IC50 >11823 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518901 IC50 >110619 nM Low DOI: 10.7270/Q2736V2B 1