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US12409171, Name RG-0014055

E3L040976
Internal ID: BDB040976
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040976/BDB040976.sdf
Basic Properties
Compound ID
E3L040976
Internal ID
BDB040976
Molecular formula
C26H21F4N5O2S
Molecular weight
543.546000
Exact mass
543.135209
XLogP
5.0921
TPSA
80.1200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 685.00000000 nM
1 activity record(s) imported
InChIKey
AAAOMBVYTJLJQO-SFTDATJTSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2csc(C(F)(F)F)n2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
Aliases
BDBM768527 (preferred) US12409171, Name RG-0014055 (source_name) BDBM768527 (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:BDBM768527 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768527 Open - 10.7270/Q2MW2NXW
PubChem CID155424580 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2csc(C(F)(F)F)n2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040976/BDB040976.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040976/BDB040976.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040976/BDB040976.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040976/BDB040976.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040976/BDB040976.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768527 EC50 685 nM Moderate DOI: 10.7270/Q2MW2NXW 1