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US11584748, Example 46

E3L029507
Internal ID: BDB029507
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029507/BDB029507.sdf
Basic Properties
Compound ID
E3L029507
Internal ID
BDB029507
Molecular formula
C16H15N3O4
Molecular weight
313.313000
Exact mass
313.106256
XLogP
1.0967
TPSA
92.5100
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
CHXPPHPYGXLZEX-UHFFFAOYSA-N
SMILES
O=C1CCC2(CCN(C(=O)c3ccc4ncoc4c3)C2)C(=O)N1
Aliases
BDBM594679 (preferred) US11584748, Example 46 (source_name) BDBM594679 (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:BDBM594679 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594679 Open - 10.7270/Q2TH8RMF
PubChem CID146198259 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC2(CCN(C(=O)c3ccc4ncoc4c3)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029507/BDB029507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029507/BDB029507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029507/BDB029507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029507/BDB029507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029507/BDB029507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM594679 Kd 10 nM Very high DOI: 10.7270/Q2TH8RMF 1