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US11401256, Example 55

E3L026711
Internal ID: BDB026711
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026711/BDB026711.sdf
Basic Properties
Compound ID
E3L026711
Internal ID
BDB026711
Molecular formula
C17H15N3O2
Molecular weight
293.326000
Exact mass
293.116427
XLogP
2.1692
TPSA
62.3000
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
Kd unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
KYWYVPXBCSEBHQ-UHFFFAOYSA-N
SMILES
O=C1CCc2cc(C(=O)N3CCc4cccnc43)ccc2N1
Aliases
BDBM562163 (preferred) US11401256, Example 55 (source_name) BDBM562163 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon
reported_binder bindingdb_reported Yes No low BindingDB:BDBM562163 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562163 Open - 10.7270/Q26976S1
PubChem CID137527019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCc2cc(C(=O)N3CCc4cccnc43)ccc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026711/BDB026711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026711/BDB026711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026711/BDB026711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026711/BDB026711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026711/BDB026711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component
BindingDB:BDBM562163 Kd 23 nM High DOI: 10.7270/Q26976S1 1