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US12441708, Example 2

E3L041944
Internal ID: BDB041944
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB041944/BDB041944.sdf
Basic Properties
Compound ID
E3L041944
Internal ID
BDB041944
Molecular formula
C24H30N4O6
Molecular weight
470.526000
Exact mass
470.216535
XLogP
2.7743
TPSA
124.5400
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
CDWHQANDGFYUOZ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCCCOCCCOc1ccc2c(-n3ccc(=O)[nH]c3=O)cncc2c1
Aliases
BDBM777348 (preferred) US12441708, Example 2 (source_name) BDBM777348 (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:BDBM777348 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM777348 Open - 10.7270/Q2TX3M4R
PubChem CID135278936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCCOCCCOc1ccc2c(-n3ccc(=O)[nH]c3=O)cncc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041944/BDB041944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041944/BDB041944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041944/BDB041944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041944/BDB041944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041944/BDB041944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM777348 Kd 5500 nM Low DOI: 10.7270/Q2TX3M4R 1