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US11116757, No. Table10.27

E3L022199
Internal ID: BDB022199
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022199/BDB022199.sdf
Basic Properties
Compound ID
E3L022199
Internal ID
BDB022199
Molecular formula
C28H29F3N4O3
Molecular weight
526.559000
Exact mass
526.219175
XLogP
5.5703
TPSA
66.9300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 7300.00000000 nM
1 activity record(s) imported
InChIKey
JGVIDBZJSKRMNV-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccc2c(c1)OCCO2)C1CCN(Cc2cccnc2)CC1
Aliases
BDBM519385 (preferred) US11116757, No. Table10.27 (source_name) BDBM519385 (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:BDBM519385 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519385 Open - 10.7270/Q2736V2B
PubChem CID162677842 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccc2c(c1)OCCO2)C1CCN(Cc2cccnc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022199/BDB022199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022199/BDB022199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022199/BDB022199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022199/BDB022199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022199/BDB022199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM519385 IC50 7300 nM Low DOI: 10.7270/Q2736V2B 1