< Back to small molecule database

US11116757, No. A78

E3L021719
Internal ID: BDB021719
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021719/BDB021719.sdf
Basic Properties
Compound ID
E3L021719
Internal ID
BDB021719
Molecular formula
C24H30Cl2FN3O
Molecular weight
466.428000
Exact mass
465.174996
XLogP
6.8196
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 801.00000000 nM
1 activity record(s) imported
InChIKey
NSHTYUAHTYKASE-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2F)CC1
Aliases
BDBM518782 (preferred) US11116757, No. A78 (source_name) BDBM518782 (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:BDBM518782 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518782 Open - 10.7270/Q2736V2B
PubChem CID126711231 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)Nc2cc(Cl)c(Cl)cc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021719/BDB021719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021719/BDB021719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021719/BDB021719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021719/BDB021719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021719/BDB021719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518782 IC50 801 nM Moderate DOI: 10.7270/Q2736V2B 1