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US12409171, Name RG-0014159

E3L041005
Internal ID: BDB041005
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041005/BDB041005.sdf
Basic Properties
Compound ID
E3L041005
Internal ID
BDB041005
Molecular formula
C46H52F4N8O7S
Molecular weight
937.030000
Exact mass
936.361580
XLogP
5.2087
TPSA
185.0200
HBA / HBD
9 / 5
Rotatable bonds
21
Heavy atoms / rings
66 / 7
Activity summary
EC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
KHNMXQQETHNEAT-TZACIPRBSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)CCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn(-c3ccccc3)c21
Aliases
BDBM768556 (preferred) US12409171, Name RG-0014159 (source_name) BDBM768556 (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:BDBM768556 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768556 Open - 10.7270/Q2MW2NXW
PubChem CID155424426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)CCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041005/BDB041005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041005/BDB041005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041005/BDB041005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041005/BDB041005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041005/BDB041005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768556 EC50 90 nM High DOI: 10.7270/Q2MW2NXW 1