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US12409171, Name RG-0014161

E3L041007
Internal ID: BDB041007
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041007/BDB041007.sdf
Basic Properties
Compound ID
E3L041007
Internal ID
BDB041007
Molecular formula
C29H26F4N6O4S
Molecular weight
630.624000
Exact mass
630.167237
XLogP
3.6203
TPSA
139.4200
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
EC50 unknown 145.00000000 nM
1 activity record(s) imported
InChIKey
IHTDASAUXDCBOR-ZCYQVOJMSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNS(N)(=O)=O)nn(-c3ccccc3)c21
Aliases
BDBM768558 (preferred) US12409171, Name RG-0014161 (source_name) BDBM768558 (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:BDBM768558 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768558 Open - 10.7270/Q2MW2NXW
PubChem CID155424613 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(CNS(N)(=O)=O)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041007/BDB041007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041007/BDB041007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041007/BDB041007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041007/BDB041007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041007/BDB041007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768558 EC50 145 nM Moderate DOI: 10.7270/Q2MW2NXW 1