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US11116757, No. F21

E3L022182
Internal ID: BDB022182
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022182/BDB022182.sdf
Basic Properties
Compound ID
E3L022182
Internal ID
BDB022182
Molecular formula
C24H26N4O5
Molecular weight
450.495000
Exact mass
450.190320
XLogP
2.6369
TPSA
103.7100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
CHYVQXSVNXPPNN-UHFFFAOYSA-N
SMILES
COc1cccc(C2c3c(C)nn(C)c3NC(=O)C2NC(=O)c2ccc(OC)c(OC)c2)c1
Aliases
BDBM519324 (preferred) US11116757, No. F21 (source_name) BDBM519324 (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:BDBM519324 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519324 Open - 10.7270/Q2736V2B
PubChem CID137084687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C2c3c(C)nn(C)c3NC(=O)C2NC(=O)c2ccc(OC)c(OC)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022182/BDB022182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022182/BDB022182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022182/BDB022182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022182/BDB022182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022182/BDB022182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM519324 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1