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US11116757, No. B47

E3L021923
Internal ID: BDB021923
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021923/BDB021923.sdf
Basic Properties
Compound ID
E3L021923
Internal ID
BDB021923
Molecular formula
C17H24N6O
Molecular weight
328.420000
Exact mass
328.201159
XLogP
2.0841
TPSA
75.0800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 66963.00000000 nM
1 activity record(s) imported
InChIKey
OWMXHOLUAMOJGG-UHFFFAOYSA-N
SMILES
CCn1cnc(NC(=O)NC2CCN(Cc3ccccc3)CC2)n1
Aliases
BDBM519060 (preferred) US11116757, No. B47 (source_name) BDBM519060 (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:BDBM519060 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519060 Open - 10.7270/Q2736V2B
PubChem CID46988435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cnc(NC(=O)NC2CCN(Cc3ccccc3)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021923/BDB021923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021923/BDB021923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021923/BDB021923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021923/BDB021923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021923/BDB021923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519060 IC50 >66963 nM Low DOI: 10.7270/Q2736V2B 1