< Back to small molecule database

US11116757, No. E7

E3L022106
Internal ID: BDB022106
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022106/BDB022106.sdf
Basic Properties
Compound ID
E3L022106
Internal ID
BDB022106
Molecular formula
C21H26N6O2S
Molecular weight
426.546000
Exact mass
426.183795
XLogP
2.2643
TPSA
87.3800
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 21273.00000000 nM
1 activity record(s) imported
InChIKey
FBYXXYNZIJFHOQ-UHFFFAOYSA-N
SMILES
CC(C)c1c(C(=O)N2CCN(CCO)CC2)cnn1-c1nccc(-c2cccs2)n1
Aliases
BDBM519248 (preferred) US11116757, No. E7 (source_name) BDBM519248 (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:BDBM519248 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519248 Open - 10.7270/Q2736V2B
PubChem CID29256496 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1c(C(=O)N2CCN(CCO)CC2)cnn1-c1nccc(-c2cccs2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022106/BDB022106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022106/BDB022106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022106/BDB022106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022106/BDB022106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022106/BDB022106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM519248 IC50 21273 nM Low DOI: 10.7270/Q2736V2B 1