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US12409171, Name RG-0014051

E3L040972
Internal ID: BDB040972
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040972/BDB040972.sdf
Basic Properties
Compound ID
E3L040972
Internal ID
BDB040972
Molecular formula
C31H27F4N5O4S
Molecular weight
641.647000
Exact mass
641.171988
XLogP
4.8901
TPSA
113.4000
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
EC50 unknown 72.00000000 nM
1 activity record(s) imported
InChIKey
DQSUSFONBIFDRY-BDYUSTAISA-N
SMILES
C=CS(=O)(=O)NCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
Aliases
BDBM768523 (preferred) US12409171, Name RG-0014051 (source_name) BDBM768523 (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:BDBM768523 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768523 Open - 10.7270/Q2MW2NXW
PubChem CID155424327 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CS(=O)(=O)NCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040972/BDB040972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040972/BDB040972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040972/BDB040972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040972/BDB040972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040972/BDB040972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768523 EC50 72 nM High DOI: 10.7270/Q2MW2NXW 1