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US11116757, No. Table10.25

E3L022197
Internal ID: BDB022197
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022197/BDB022197.sdf
Basic Properties
Compound ID
E3L022197
Internal ID
BDB022197
Molecular formula
C28H30ClF3N4O3
Molecular weight
563.020000
Exact mass
562.195853
XLogP
6.5568
TPSA
77.9300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 > 67000.00000000 nM
1 activity record(s) imported
InChIKey
CFOICWPATFBAKK-UHFFFAOYSA-N
SMILES
CCOc1cc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(Cc3cccnc3)CC2)cc(Cl)c1O
Aliases
BDBM519383 (preferred) US11116757, No. Table10.25 (source_name) BDBM519383 (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:BDBM519383 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519383 Open - 10.7270/Q2736V2B
PubChem CID162677840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(Cc3cccnc3)CC2)cc(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022197/BDB022197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022197/BDB022197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022197/BDB022197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022197/BDB022197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022197/BDB022197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM519383 IC50 >67000 nM Low DOI: 10.7270/Q2736V2B 1