< Back to small molecule database

US11116757, No. A161

E3L021772
Internal ID: BDB021772
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021772/BDB021772.sdf
Basic Properties
Compound ID
E3L021772
Internal ID
BDB021772
Molecular formula
C25H34N4O3
Molecular weight
438.572000
Exact mass
438.263091
XLogP
5.5903
TPSA
78.7200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 7944.00000000 nM
1 activity record(s) imported
InChIKey
QXMMFSITYODKGM-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2C)CC1
Aliases
BDBM518866 (preferred) US11116757, No. A161 (source_name) BDBM518866 (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:BDBM518866 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518866 Open - 10.7270/Q2736V2B
PubChem CID126711371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021772/BDB021772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021772/BDB021772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021772/BDB021772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021772/BDB021772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021772/BDB021772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518866 IC50 7944 nM Low DOI: 10.7270/Q2736V2B 1