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BDBM651638

E3L032173
Internal ID: BDB032173
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032173/BDB032173.sdf
Basic Properties
Compound ID
E3L032173
Internal ID
BDB032173
Molecular formula
C25H28N4O6
Molecular weight
480.521000
Exact mass
480.200885
XLogP
2.8974
TPSA
126.9300
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 < 600.00000000 nM
1 activity record(s) imported
InChIKey
JGTHKVYFAJYBJB-UHFFFAOYSA-N
SMILES
COc1cc(COC(=O)Nc2ccc(C(C)(C)C)nc2)cc2c1CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM651638 (preferred) [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(6-tert-butyl-3-pyridinyl)carbamate (source_name) BDBM651638 (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:BDBM651638 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM651638 Open - 10.7270/Q2MP57G5
PubChem CID166074353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(COC(=O)Nc2ccc(C(C)(C)C)nc2)cc2c1CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032173/BDB032173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032173/BDB032173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032173/BDB032173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032173/BDB032173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032173/BDB032173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM651638 IC50 <600 nM Uncertain DOI: 10.7270/Q2MP57G5 1