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US11116757, No. E37

E3L022136
Internal ID: BDB022136
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022136/BDB022136.sdf
Basic Properties
Compound ID
E3L022136
Internal ID
BDB022136
Molecular formula
C22H28N6OS
Molecular weight
424.574000
Exact mass
424.204531
XLogP
3.5858
TPSA
75.9400
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
KVFRQOZVTGCQEG-UHFFFAOYSA-N
SMILES
CN(C)CC(C)(C)CNC(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1
Aliases
BDBM519278 (preferred) US11116757, No. E37 (source_name) BDBM519278 (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:BDBM519278 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519278 Open - 10.7270/Q2736V2B
PubChem CID26283128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC(C)(C)CNC(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022136/BDB022136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022136/BDB022136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022136/BDB022136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022136/BDB022136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022136/BDB022136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM519278 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1