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US11116757, No. A128

E3L021752
Internal ID: BDB021752
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021752/BDB021752.sdf
Basic Properties
Compound ID
E3L021752
Internal ID
BDB021752
Molecular formula
C29H29F4N3O3
Molecular weight
543.561000
Exact mass
543.214505
XLogP
6.8329
TPSA
54.0400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 2388.00000000 nM
1 activity record(s) imported
InChIKey
RBUQJUTWDQMLGO-UHFFFAOYSA-N
SMILES
CC(c1ccc2c(c1)OCO2)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
Aliases
BDBM518833 (preferred) US11116757, No. A128 (source_name) BDBM518833 (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:BDBM518833 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518833 Open - 10.7270/Q2736V2B
PubChem CID126711442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccc2c(c1)OCO2)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021752/BDB021752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021752/BDB021752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021752/BDB021752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021752/BDB021752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021752/BDB021752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518833 IC50 2388 nM Low DOI: 10.7270/Q2736V2B 1