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US11116757, No. B109

E3L021981
Internal ID: BDB021981
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021981/BDB021981.sdf
Basic Properties
Compound ID
E3L021981
Internal ID
BDB021981
Molecular formula
C19H25FN6O
Molecular weight
372.448000
Exact mass
372.207388
XLogP
2.4678
TPSA
73.3900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 72840.00000000 nM
1 activity record(s) imported
InChIKey
SBMVOSOBRIECEY-UHFFFAOYSA-N
SMILES
CN(C)c1ncncc1NC(=O)NC1CCN(Cc2ccc(F)cc2)CC1
Aliases
BDBM519122 (preferred) US11116757, No. B109 (source_name) BDBM519122 (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:BDBM519122 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519122 Open - 10.7270/Q2736V2B
PubChem CID75398058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ncncc1NC(=O)NC1CCN(Cc2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021981/BDB021981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021981/BDB021981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021981/BDB021981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021981/BDB021981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021981/BDB021981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519122 IC50 >72840 nM Low DOI: 10.7270/Q2736V2B 1