< Back to small molecule database

US11116757, No. B26

E3L021904
Internal ID: BDB021904
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021904/BDB021904.sdf
Basic Properties
Compound ID
E3L021904
Internal ID
BDB021904
Molecular formula
C21H31N3O3
Molecular weight
373.497000
Exact mass
373.236542
XLogP
2.6359
TPSA
62.8300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 164938.00000000 nM
1 activity record(s) imported
InChIKey
QVBVSRGVYWCDBU-UHFFFAOYSA-N
SMILES
O=C(NC1CCN(Cc2ccccc2)CC1)NC1CCC2(CC1)OCCO2
Aliases
BDBM519039 (preferred) US11116757, No. B26 (source_name) BDBM519039 (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:BDBM519039 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519039 Open - 10.7270/Q2736V2B
PubChem CID60462720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCN(Cc2ccccc2)CC1)NC1CCC2(CC1)OCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021904/BDB021904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021904/BDB021904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021904/BDB021904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021904/BDB021904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021904/BDB021904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519039 IC50 >164938 nM Low DOI: 10.7270/Q2736V2B 1