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US11116757, No. A20

E3L021687
Internal ID: BDB021687
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021687/BDB021687.sdf
Basic Properties
Compound ID
E3L021687
Internal ID
BDB021687
Molecular formula
C21H33Cl2N3O
Molecular weight
414.421000
Exact mass
413.200068
XLogP
6.2804
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
IC50 unknown 116.00000000 nM
1 activity record(s) imported
InChIKey
QOAHDVUJXUHRPD-UHFFFAOYSA-N
SMILES
CCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCN(C(C)CCC)CC1
Aliases
BDBM518720 (preferred) US11116757, No. A20 (source_name) BDBM518720 (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:BDBM518720 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518720 Open - 10.7270/Q2736V2B
PubChem CID126711568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCN(C(C)CCC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021687/BDB021687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021687/BDB021687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021687/BDB021687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021687/BDB021687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021687/BDB021687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518720 IC50 116 nM Moderate DOI: 10.7270/Q2736V2B 1