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US20240365736, Example 11

E3L034946
Internal ID: BDB034946
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034946/BDB034946.sdf
Basic Properties
Compound ID
E3L034946
Internal ID
BDB034946
Molecular formula
C29H35N3O7
Molecular weight
537.613000
Exact mass
537.247500
XLogP
1.8904
TPSA
106.6400
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
39 / 5
Activity summary
Kd < 100.00000000 nM
1 activity record(s) imported
InChIKey
STDUYDKQKZRBOM-UHFFFAOYSA-N
SMILES
COCCOCC1COCCN1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
Aliases
BDBM702899 (preferred) US20240365736, Example 11 (source_name) BDBM702899 (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:BDBM702899 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM702899 Open - 10.7270/Q2QF8ZC5
PubChem CID172496086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCC1COCCN1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034946/BDB034946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034946/BDB034946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034946/BDB034946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034946/BDB034946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034946/BDB034946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM702899 Kd <100 nM High DOI: 10.7270/Q2QF8ZC5 1