< Back to small molecule database

BDBM50570885

E3L060889
Internal ID: BDB060889
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB060889/BDB060889.sdf
Basic Properties
Compound ID
E3L060889
Internal ID
BDB060889
Molecular formula
C40H34N8O7S
Molecular weight
770.828000
Exact mass
770.227116
XLogP
5.6112
TPSA
205.1000
HBA / HBD
12 / 4
Rotatable bonds
14
Heavy atoms / rings
56 / 7
Activity summary
IC50 unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
CWKAWUHTUGAXQR-VKWCIQKDSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)/C(=N\Nc4nc(-c5ccc(-c6ccccc6)cc5)cs4)c4ccccc4[N+](=O)[O-])c3C2=O)C(=O)N1
Aliases
BDBM50570885 (preferred) (2Z)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-(2-nitrophenyl)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]acetamide (source_name) BDBM50570885 (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:BDBM50570885 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50570885 Open - 10.1016/j.ejmech.2021.113435 PMID: 33892272
PubChem CID164614635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)/C(=N\Nc4nc(-c5ccc(-c6ccccc6)cc5)cs4)c4ccccc4[N+](=O)[O-])c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060889/BDB060889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060889/BDB060889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060889/BDB060889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060889/BDB060889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060889/BDB060889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50570885 IC50 13000 nM Low DOI: 10.1016/j.ejmech.2021.113435
PMID: 33892272 		1