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US11116757, No. C64

E3L022059
Internal ID: BDB022059
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022059/BDB022059.sdf
Basic Properties
Compound ID
E3L022059
Internal ID
BDB022059
Molecular formula
C23H21N3O4
Molecular weight
403.438000
Exact mass
403.153206
XLogP
4.2389
TPSA
92.5500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
KCQDCFMOUYGDOS-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(C(=O)c2cccc3ccccc23)CC1
Aliases
BDBM519201 (preferred) US11116757, No. C64 (source_name) BDBM519201 (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:BDBM519201 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519201 Open - 10.7270/Q2736V2B
PubChem CID25530386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(C(=O)c2cccc3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022059/BDB022059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022059/BDB022059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022059/BDB022059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022059/BDB022059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022059/BDB022059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519201 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1