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US11116757, No. F20

E3L022181
Internal ID: BDB022181
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022181/BDB022181.sdf
Basic Properties
Compound ID
E3L022181
Internal ID
BDB022181
Molecular formula
C24H25FN4O5
Molecular weight
468.485000
Exact mass
468.180898
XLogP
2.7760
TPSA
103.7100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
WVLPTJNNJBTHOI-UHFFFAOYSA-N
SMILES
COc1ccc(C2c3c(C)nn(C)c3NC(=O)C2NC(=O)c2ccc(OC)c(OC)c2)cc1F
Aliases
BDBM519323 (preferred) US11116757, No. F20 (source_name) BDBM519323 (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:BDBM519323 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519323 Open - 10.7270/Q2736V2B
PubChem CID137084680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2c3c(C)nn(C)c3NC(=O)C2NC(=O)c2ccc(OC)c(OC)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022181/BDB022181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022181/BDB022181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022181/BDB022181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022181/BDB022181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022181/BDB022181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM519323 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1