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US11584748, Example 25

E3L029486
Internal ID: BDB029486
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029486/BDB029486.sdf
Basic Properties
Compound ID
E3L029486
Internal ID
BDB029486
Molecular formula
C16H15N3O3S
Molecular weight
329.381000
Exact mass
329.083412
XLogP
1.5652
TPSA
79.3700
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
JWJJQVYGSHTVAA-UHFFFAOYSA-N
SMILES
O=C1CCC2(CCN(C(=O)c3ccc4ncsc4c3)C2)C(=O)N1
Aliases
BDBM594658 (preferred) US11584748, Example 25 (source_name) BDBM594658 (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:BDBM594658 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594658 Open - 10.7270/Q2TH8RMF
PubChem CID146198280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC2(CCN(C(=O)c3ccc4ncsc4c3)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029486/BDB029486.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029486/BDB029486.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029486/BDB029486.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029486/BDB029486.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029486/BDB029486.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM594658 Kd 2 nM Very high DOI: 10.7270/Q2TH8RMF 2 source records