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US11116757, No. B17

E3L021897
Internal ID: BDB021897
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021897/BDB021897.sdf
Basic Properties
Compound ID
E3L021897
Internal ID
BDB021897
Molecular formula
C23H28N4O2
Molecular weight
392.503000
Exact mass
392.221226
XLogP
2.7771
TPSA
64.6800
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 55593.00000000 nM
1 activity record(s) imported
InChIKey
NRBQKTIVPQGWRF-UHFFFAOYSA-N
SMILES
CN1CC(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2C1=O
Aliases
BDBM519030 (preferred) US11116757, No. B17 (source_name) BDBM519030 (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:BDBM519030 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519030 Open - 10.7270/Q2736V2B
PubChem CID126711285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021897/BDB021897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021897/BDB021897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021897/BDB021897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021897/BDB021897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021897/BDB021897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519030 IC50 55593 nM Low DOI: 10.7270/Q2736V2B 1