< Back to small molecule database

US12409171, Regno SJ000399560

E3L041035
Internal ID: BDB041035
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041035/BDB041035.sdf
Basic Properties
Compound ID
E3L041035
Internal ID
BDB041035
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 > 68.00000000 nM
1 activity record(s) imported
InChIKey
WVLPTJNNJBTHOI-RTWAWAEBSA-N
SMILES
COc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(OC)c(OC)c2)cc1F
Aliases
BDBM768586 (preferred) US12409171, Regno SJ000399560 (source_name) BDBM768586 (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:BDBM768586 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768586 Open - 10.7270/Q2MW2NXW
PubChem CID135558196 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(OC)c(OC)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041035/BDB041035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041035/BDB041035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041035/BDB041035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041035/BDB041035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041035/BDB041035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM768586 IC50 >68 nM Uncertain DOI: 10.7270/Q2MW2NXW 1