< Back to small molecule database

US11116757, No. E11

E3L022110
Internal ID: BDB022110
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022110/BDB022110.sdf
Basic Properties
Compound ID
E3L022110
Internal ID
BDB022110
Molecular formula
C22H28N6O2S
Molecular weight
440.573000
Exact mass
440.199445
XLogP
3.0134
TPSA
76.3800
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 26047.00000000 nM
1 activity record(s) imported
InChIKey
OAVKOAUQJWSNOS-UHFFFAOYSA-N
SMILES
CCCN1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2COC)CC1
Aliases
BDBM519252 (preferred) US11116757, No. E11 (source_name) BDBM519252 (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:BDBM519252 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519252 Open - 10.7270/Q2736V2B
PubChem CID126711484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2COC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022110/BDB022110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022110/BDB022110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022110/BDB022110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022110/BDB022110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022110/BDB022110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM519252 IC50 26047 nM Low DOI: 10.7270/Q2736V2B 1