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US11116757, No. A54

E3L021707
Internal ID: BDB021707
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021707/BDB021707.sdf
Basic Properties
Compound ID
E3L021707
Internal ID
BDB021707
Molecular formula
C24H31F6N3OS
Molecular weight
523.587000
Exact mass
523.209203
XLogP
8.1702
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 295.00000000 nM
1 activity record(s) imported
InChIKey
LYHJRWDGCXECOF-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(S(F)(F)(F)(F)F)c2)CC1
Aliases
BDBM518756 (preferred) US11116757, No. A54 (source_name) BDBM518756 (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:BDBM518756 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518756 Open - 10.7270/Q2736V2B
PubChem CID140907557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(S(F)(F)(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021707/BDB021707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021707/BDB021707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021707/BDB021707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021707/BDB021707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021707/BDB021707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518756 IC50 295 nM Moderate DOI: 10.7270/Q2736V2B 1