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US11584748, Example 40

E3L029501
Internal ID: BDB029501
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029501/BDB029501.sdf
Basic Properties
Compound ID
E3L029501
Internal ID
BDB029501
Molecular formula
C17H19N3O3
Molecular weight
313.357000
Exact mass
313.142641
XLogP
0.9235
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
PVPDVNLHCDQQKM-UHFFFAOYSA-N
SMILES
O=C1CCC2(CCN(C(=O)c3cccc4c3CCN4)C2)C(=O)N1
Aliases
BDBM594673 (preferred) US11584748, Example 40 (source_name) BDBM594673 (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:BDBM594673 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594673 Open - 10.7270/Q2TH8RMF
PubChem CID146198266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC2(CCN(C(=O)c3cccc4c3CCN4)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029501/BDB029501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029501/BDB029501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029501/BDB029501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029501/BDB029501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029501/BDB029501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM594673 Kd 6 nM Very high DOI: 10.7270/Q2TH8RMF 1