< Back to small molecule database

US12441708, Example 22

E3L041958
Internal ID: BDB041958
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB041958/BDB041958.sdf
Basic Properties
Compound ID
E3L041958
Internal ID
BDB041958
Molecular formula
C13H19N3O3
Molecular weight
265.313000
Exact mass
265.142641
XLogP
0.4702
TPSA
69.7200
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PWUNRPRIHWJEJT-UHFFFAOYSA-N
SMILES
CC1(C)C(=O)NC(=O)N1C1CC2CCCCN2C1=O
Aliases
BDBM777368 (preferred) US12441708, Example 22 (source_name) BDBM777368 (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:BDBM777368 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM777368 Open - 10.7270/Q2TX3M4R
PubChem CID135273273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C(=O)NC(=O)N1C1CC2CCCCN2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041958/BDB041958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041958/BDB041958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041958/BDB041958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041958/BDB041958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041958/BDB041958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component
BindingDB:BDBM777368 Kd >100000 nM Low DOI: 10.7270/Q2TX3M4R 1