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US11116757, No. A296

E3L021871
Internal ID: BDB021871
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021871/BDB021871.sdf
Basic Properties
Compound ID
E3L021871
Internal ID
BDB021871
Molecular formula
C29H38N6O4S
Molecular weight
566.728000
Exact mass
566.267525
XLogP
4.9731
TPSA
116.7600
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
IC50 > 83400.00000000 nM
1 activity record(s) imported
InChIKey
ZQHQAHKLWAWDEG-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)nn3)cc2)CC1
Aliases
BDBM519001 (preferred) US11116757, No. A296 (source_name) BDBM519001 (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:BDBM519001 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519001 Open - 10.7270/Q2736V2B
PubChem CID140907573 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(S(=O)(=O)Nc3ccc(OC)nn3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021871/BDB021871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021871/BDB021871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021871/BDB021871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021871/BDB021871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021871/BDB021871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM519001 IC50 >83400 nM Low DOI: 10.7270/Q2736V2B 1