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BDBM730445

E3L036426
Internal ID: BDB036426
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036426/BDB036426.sdf
Basic Properties
Compound ID
E3L036426
Internal ID
BDB036426
Molecular formula
C22H21N3O5
Molecular weight
407.426000
Exact mass
407.148121
XLogP
1.0121
TPSA
115.8100
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
FTYBQTWWGKAGJQ-UHFFFAOYSA-N
SMILES
O=C(Cc1ccc(O)cc1)NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM730445 (preferred) N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(4-hydroxyphenyl)acetamide (source_name) BDBM730445 (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:BDBM730445 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730445 Open - 10.7270/Q2794978
PubChem CID176511260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccc(O)cc1)NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036426/BDB036426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036426/BDB036426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036426/BDB036426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036426/BDB036426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036426/BDB036426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM730445 IC50 <1000 nM Uncertain DOI: 10.7270/Q2794978 1